1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid

C13H16ClNO4S — CID 122071062

IUPAC1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO4S/c1-13(12(16)17)5-6-15(9-13)20(18,19)8-10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyUJCRCTYBWVZRGR-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.97
Rot. Bonds4

About 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122071062) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122071062
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO4S/c1-13(12(16)17)5-6-15(9-13)20(18,19)8-10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyUJCRCTYBWVZRGR-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146305
1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid
CID 138014607
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80577462

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122071062) is 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UJCRCTYBWVZRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-13(12(16)17)5-6-15(9-13)20(18,19)8-10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122071062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).