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

C13H16N2O2 — CID 127264206

IUPACbenzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESNC12CC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C13H16N2O2/c14-13-6-11(13)7-15(9-13)12(16)17-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2
InChIKeyJUVCIMRPEDATGP-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.36
Rot. Bonds2

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

benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 127264206) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID127264206
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESNC12CC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C13H16N2O2/c14-13-6-11(13)7-15(9-13)12(16)17-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2
InChIKeyJUVCIMRPEDATGP-UHFFFAOYSA-N
XLogP1.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
(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
benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798391
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 (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
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

Frequently Asked Questions

What is the IUPAC name of benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 127264206) is benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate is NC12CC1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JUVCIMRPEDATGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-13-6-11(13)7-15(9-13)12(16)17-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2.
What are the key properties of benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 127264206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).