benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H17NO2 — CID 142882665

IUPACbenzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CC12CC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C15H17NO2/c1-2-15-8-13(15)9-16(11-15)14(17)18-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2
InChIKeyDJBKAQHVEXYOAK-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.83
Rot. Bonds3

About benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 142882665) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID142882665
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CC12CC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C15H17NO2/c1-2-15-8-13(15)9-16(11-15)14(17)18-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2
InChIKeyDJBKAQHVEXYOAK-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
CID 22100517
benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
CID 154707787
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
benzyl (3aR,5R,6aS)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798417
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045

Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 142882665) is benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=CC12CC1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DJBKAQHVEXYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-15-8-13(15)9-16(11-15)14(17)18-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2.
What are the key properties of benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 142882665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).