(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H16ClNO4S — CID 122103888

IUPAC(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-4-3-5-11(12(8)14)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLEDYIBRACFDZNL-NXEZZACHSA-N
MW317.79 g/mol
LogP1.99
Rot. Bonds3

About (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103888) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103888
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-4-3-5-11(12(8)14)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyLEDYIBRACFDZNL-NXEZZACHSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103888) is (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1cccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1Cl.
What is the InChIKey of (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LEDYIBRACFDZNL-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-4-3-5-11(12(8)14)20(18,19)15-6-9(2)10(7-15)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).