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

C6H9ClN2O — CID 89242507

IUPAC(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cl
InChIInChI=1S/C6H9ClN2O/c7-9-4-1-3(4)2-5(9)6(8)10/h3-5H,1-2H2,(H2,8,10)/t3-,4-,5-/m0/s1
InChIKeyMRWKFLGAEXJJBV-YUPRTTJUSA-N
MW160.60 g/mol
LogP0.09
Rot. Bonds1

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

(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 89242507) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID89242507
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cl
InChIInChI=1S/C6H9ClN2O/c7-9-4-1-3(4)2-5(9)6(8)10/h3-5H,1-2H2,(H2,8,10)/t3-,4-,5-/m0/s1
InChIKeyMRWKFLGAEXJJBV-YUPRTTJUSA-N
XLogP0.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl] hydrogen carbonate
CID 90230225
(1S,3S,5S)-2-benzyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68534665
2-[(2R)-2-hydroxy-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 152752895
(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide
CID 144563633
(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 140711071
2-[3-(3-methyl-6-bicyclo[3.2.1]octanyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123438532
2-[2-methyl-3-(4-methylphenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 21338970
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
(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
1-(2-tert-butyl-2-azabicyclo[3.1.0]hexan-3-yl)-2,2-dimethylpropan-1-one
CID 58341263
(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98751332

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 89242507) is (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1Cl.
What is the InChIKey of (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MRWKFLGAEXJJBV-YUPRTTJUSA-N. The full InChI is InChI=1S/C6H9ClN2O/c7-9-4-1-3(4)2-5(9)6(8)10/h3-5H,1-2H2,(H2,8,10)/t3-,4-,5-/m0/s1.
What are the key properties of (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 160.60 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-chloro-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 89242507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).