(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H12ClNO3 — CID 11877576

IUPAC(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyWPDMRWXINIYZKY-INTQDDNPSA-N
MW265.70 g/mol
LogP1.89
Rot. Bonds2

About (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 11877576) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID11877576
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyWPDMRWXINIYZKY-INTQDDNPSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 11877576) is (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is WPDMRWXINIYZKY-INTQDDNPSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/t8-,10-,11+/m0/s1.
What are the key properties of (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 11877576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).