(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid

C11H10ClNO2 — CID 15474816

IUPAC(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15)/t9-/m0/s1
InChIKeyURIRPLLKZJFKTN-VIFPVBQESA-N
MW223.66 g/mol
LogP2.81
Rot. Bonds4

About (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid

(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid (PubChem CID 15474816) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid
PubChem CID15474816
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15)/t9-/m0/s1
InChIKeyURIRPLLKZJFKTN-VIFPVBQESA-N
XLogP2.81
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid (CID 15474816) is (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid is N#CC[C@@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid?
The InChIKey is URIRPLLKZJFKTN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid?
(3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid has a molecular weight of 223.66 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-cyanobutanoic acid is sourced from PubChem (CID 15474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).