(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid

C12H13ClN2O3 — CID 59193082

IUPAC(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid
SMILESCc1c(N[C@H](CCO)C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7-9(3-2-8(6-14)11(7)13)15-10(4-5-16)12(17)18/h2-3,10,15-16H,4-5H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyFSWKCLIEYJFUQI-SNVBAGLBSA-N
MW268.70 g/mol
LogP1.77
Rot. Bonds5

About (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid

(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid (PubChem CID 59193082) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid
PubChem CID59193082
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid
SMILESCc1c(N[C@H](CCO)C(=O)O)ccc(C#N)c1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7-9(3-2-8(6-14)11(7)13)15-10(4-5-16)12(17)18/h2-3,10,15-16H,4-5H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyFSWKCLIEYJFUQI-SNVBAGLBSA-N
XLogP1.77
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid (CID 59193082) is (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid is Cc1c(N[C@H](CCO)C(=O)O)ccc(C#N)c1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid?
The InChIKey is FSWKCLIEYJFUQI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-9(3-2-8(6-14)11(7)13)15-10(4-5-16)12(17)18/h2-3,10,15-16H,4-5H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid?
(2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-cyano-2-methylanilino)-4-hydroxybutanoic acid is sourced from PubChem (CID 59193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).