benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H18N4O2 — CID 154998654

IUPACbenzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(N=[N+]=[N-])C1C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C15H18N4O2/c1-10(17-18-16)14-12-7-19(8-13(12)14)15(20)21-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
InChIKeyMJUSRZSYQXZPNQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.20
Rot. Bonds4

About benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 154998654) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID154998654
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Namebenzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(N=[N+]=[N-])C1C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C15H18N4O2/c1-10(17-18-16)14-12-7-19(8-13(12)14)15(20)21-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
InChIKeyMJUSRZSYQXZPNQ-UHFFFAOYSA-N
XLogP3.20
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.20
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 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-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 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
CID 86757593
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 154998654) is benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(N=[N+]=[N-])C1C2CN(C(=O)OCc3ccccc3)CC21.
What is the InChIKey of benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MJUSRZSYQXZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10(17-18-16)14-12-7-19(8-13(12)14)15(20)21-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3.
What are the key properties of benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 154998654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).