(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid

C13H17NO5S — CID 70983616

IUPAC(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-4-6-10(7-5-9)20(18,19)12(15)11-3-2-8-14(11)13(16)17/h4-7,11-12,15H,2-3,8H2,1H3,(H,16,17)/t11-,12?/m0/s1
InChIKeySJOSWDNTSMEEIN-PXYINDEMSA-N
MW299.35 g/mol
LogP1.23
Rot. Bonds3

About (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid (PubChem CID 70983616) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
PubChem CID70983616
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-4-6-10(7-5-9)20(18,19)12(15)11-3-2-8-14(11)13(16)17/h4-7,11-12,15H,2-3,8H2,1H3,(H,16,17)/t11-,12?/m0/s1
InChIKeySJOSWDNTSMEEIN-PXYINDEMSA-N
XLogP1.23
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid (CID 70983616) is (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)C(O)[C@@H]2CCCN2C(=O)O)cc1.
What is the InChIKey of (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SJOSWDNTSMEEIN-PXYINDEMSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-4-6-10(7-5-9)20(18,19)12(15)11-3-2-8-14(11)13(16)17/h4-7,11-12,15H,2-3,8H2,1H3,(H,16,17)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70983616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).