benzyl 3-azido-3-phenylazetidine-1-carboxylate

C17H16N4O2 — CID 134985585

IUPACbenzyl 3-azido-3-phenylazetidine-1-carboxylate
SMILES[N-]=[N+]=NC1(c2ccccc2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H16N4O2/c18-20-19-17(15-9-5-2-6-10-15)12-21(13-17)16(22)23-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyBQNIEFLJTRXZAZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.84
Rot. Bonds4

About benzyl 3-azido-3-phenylazetidine-1-carboxylate

benzyl 3-azido-3-phenylazetidine-1-carboxylate (PubChem CID 134985585) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is benzyl 3-azido-3-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-azido-3-phenylazetidine-1-carboxylate
PubChem CID134985585
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namebenzyl 3-azido-3-phenylazetidine-1-carboxylate
SMILES[N-]=[N+]=NC1(c2ccccc2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H16N4O2/c18-20-19-17(15-9-5-2-6-10-15)12-21(13-17)16(22)23-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyBQNIEFLJTRXZAZ-UHFFFAOYSA-N
XLogP3.84
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl 3-azido-3-phenylazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 164862659
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl 3-(oxocarbamoyl)-3-phenylazetidine-1-carboxylate
CID 146258907
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-(4-acetylphenyl)-3-hydroxyazetidine-1-carboxylate
CID 71680317
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785

Frequently Asked Questions

What is the IUPAC name of benzyl 3-azido-3-phenylazetidine-1-carboxylate?
The IUPAC name of benzyl 3-azido-3-phenylazetidine-1-carboxylate (CID 134985585) is benzyl 3-azido-3-phenylazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-azido-3-phenylazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-azido-3-phenylazetidine-1-carboxylate is [N-]=[N+]=NC1(c2ccccc2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-azido-3-phenylazetidine-1-carboxylate?
The InChIKey is BQNIEFLJTRXZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-20-19-17(15-9-5-2-6-10-15)12-21(13-17)16(22)23-11-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of benzyl 3-azido-3-phenylazetidine-1-carboxylate?
benzyl 3-azido-3-phenylazetidine-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-azido-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 134985585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).