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tert-butyl 3-{[(benzyloxy)carbonyl]amino}-3-(hydroxymethyl)azetidine-1-carboxylate - 97%, high purity , CAS No.1363380-94-2
Basic Description
Synonyms
1-Boc-3-(Cbz-amino)azetidine-3-methanol | 1363380-94-2 | TERT-BUTYL 3-{[(BENZYLOXY)CARBONYL]AMINO}-3-(HYDROXYMETHYL)AZETIDINE-1-CARBOXYLATE | tert-butyl 3-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate | MFCD23105885 | PB37665 | SB2
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzyloxycarbonyls
Intermediate Tree Nodes
Not available
Direct Parent
Benzyloxycarbonyls
Alternative Parents
Azetidinecarboxylic acids Carbamate esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzyloxycarbonyl - Azetidinecarboxylic acid - Carbamic acid ester - Azetidine - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
tert-butyl 3-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
INCHI
InChI=1S/C17H24N2O5/c1-16(2,3)24-15(22)19-10-17(11-19,12-20)18-14(21)23-9-13-7-5-4-6-8-13/h4-8,20H,9-12H2,1-3H3,(H,18,21)
InChIKey
GEDPXILIQSHPKM-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CC(C1)(CO)NC(=O)OCC2=CC=CC=C2
Isomeric SMILES
CC(C)(C)OC(=O)N1CC(C1)(CO)NC(=O)OCC2=CC=CC=C2
PubChem CID
72208031
Molecular Weight
336.39
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
336.400 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
336.169 Da
Monoisotopic Mass
336.169 Da
Topological Polar Surface Area
88.100 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
448.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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