(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C13H16N2O — CID 68534665

IUPAC(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C13H16N2O/c14-13(16)12-7-10-6-11(10)15(12)8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,14,16)/t10-,11-,12-/m0/s1
InChIKeyUBHRVDHGXDNBET-SRVKXCTJSA-N
MW216.28 g/mol
LogP1.13
Rot. Bonds3

About (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 68534665) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID68534665
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C13H16N2O/c14-13(16)12-7-10-6-11(10)15(12)8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,14,16)/t10-,11-,12-/m0/s1
InChIKeyUBHRVDHGXDNBET-SRVKXCTJSA-N
XLogP1.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731340
(2S,3aR,7aR)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124737460
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69195993
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 89242507

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 68534665) is (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UBHRVDHGXDNBET-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H16N2O/c14-13(16)12-7-10-6-11(10)15(12)8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,14,16)/t10-,11-,12-/m0/s1.
What are the key properties of (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 216.28 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 68534665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).