(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H15ClN2O5S — CID 129468803

IUPAC(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N2CC[C@H](C(=O)O)C2)ccc1Cl
InChIInChI=1S/C13H15ClN2O5S/c1-22(20,21)11-6-9(2-3-10(11)14)15-13(19)16-5-4-8(7-16)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyCLRAJPZTIJVHNT-QMMMGPOBSA-N
MW346.79 g/mol
LogP1.68
Rot. Bonds3

About (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 129468803) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID129468803
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N2CC[C@H](C(=O)O)C2)ccc1Cl
InChIInChI=1S/C13H15ClN2O5S/c1-22(20,21)11-6-9(2-3-10(11)14)15-13(19)16-5-4-8(7-16)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyCLRAJPZTIJVHNT-QMMMGPOBSA-N
XLogP1.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 124621858
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075851
1-[(3-methyl-4-pyridin-4-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094127
1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122095072

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 129468803) is (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1cc(NC(=O)N2CC[C@H](C(=O)O)C2)ccc1Cl.
What is the InChIKey of (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CLRAJPZTIJVHNT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-22(20,21)11-6-9(2-3-10(11)14)15-13(19)16-5-4-8(7-16)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.79 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129468803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).