(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

C13H16N2O — CID 98076944

IUPAC(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc([C@]23C[C@@H]2CN(C(N)=O)C3)cc1
InChIInChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13-6-11(13)7-15(8-13)12(14)16/h2-5,11H,6-8H2,1H3,(H2,14,16)/t11-,13-/m1/s1
InChIKeyCIUGHEDDXWXVEL-DGCLKSJQSA-N
MW216.28 g/mol
LogP1.65
Rot. Bonds1

About (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 98076944) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID98076944
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc([C@]23C[C@@H]2CN(C(N)=O)C3)cc1
InChIInChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13-6-11(13)7-15(8-13)12(14)16/h2-5,11H,6-8H2,1H3,(H2,14,16)/t11-,13-/m1/s1
InChIKeyCIUGHEDDXWXVEL-DGCLKSJQSA-N
XLogP1.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

furo[3,2-c]pyridin-2-yl-[(1S,5R)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 166282493
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
2-(4-hydroxyphenyl)-N-[2-[1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]acetamide
CID 166284084
(5R)-3-ethyl-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90777367
N-[2-(2-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166370560
2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 163422804
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
CID 59370187
[(1R,3R)-3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
CID 166718526
[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 146417662
1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135307100
2-(methylamino)-1-[(1R,5S)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 166530611

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 98076944) is (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc([C@]23C[C@@H]2CN(C(N)=O)C3)cc1.
What is the InChIKey of (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CIUGHEDDXWXVEL-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13-6-11(13)7-15(8-13)12(14)16/h2-5,11H,6-8H2,1H3,(H2,14,16)/t11-,13-/m1/s1.
What are the key properties of (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 216.28 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 98076944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).