(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C14H13ClO3 — CID 70173601

IUPAC(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO3/c15-9-3-1-8(2-4-9)7-14-10(5-6-11(14)16)12(14)13(17)18/h1-4,10,12H,5-7H2,(H,17,18)/t10-,12-,14-/m1/s1
InChIKeyGTMFQDARSKBKIL-MPKXVKKWSA-N
MW264.71 g/mol
LogP2.56
Rot. Bonds3

About (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 70173601) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID70173601
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO3/c15-9-3-1-8(2-4-9)7-14-10(5-6-11(14)16)12(14)13(17)18/h1-4,10,12H,5-7H2,(H,17,18)/t10-,12-,14-/m1/s1
InChIKeyGTMFQDARSKBKIL-MPKXVKKWSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 70173601) is (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)[C@H]1[C@H]2CCC(=O)[C@@]21Cc1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is GTMFQDARSKBKIL-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H13ClO3/c15-9-3-1-8(2-4-9)7-14-10(5-6-11(14)16)12(14)13(17)18/h1-4,10,12H,5-7H2,(H,17,18)/t10-,12-,14-/m1/s1.
What are the key properties of (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-[(4-chlorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 70173601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).