4-methylsulfonylpyrrolidine-3-carboxylic acid

C6H11NO4S — CID 105446919

IUPAC4-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)C1CNCC1C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12(10,11)5-3-7-2-4(5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyYWLVQEDSIVKPAV-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.30
Rot. Bonds2

About 4-methylsulfonylpyrrolidine-3-carboxylic acid

4-methylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 105446919) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-methylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID105446919
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name4-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)C1CNCC1C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12(10,11)5-3-7-2-4(5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyYWLVQEDSIVKPAV-UHFFFAOYSA-N
XLogP-1.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methylsulfonylpyrrolidine-3-carboxylate
CID 105460317
4-acetylpyrrolidine-3-carboxylic acid
CID 5141364
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
CID 97184046
(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122163647
4-methyl-N-methylsulfonylpyrrolidine-3-carboxamide
CID 103287565
(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392
(3R,4S)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 7146007
3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
CID 122237253
4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 53398420
(3S,4R)-4-aminopyrrolidine-3-carboxylic acid;dihydrochloride
CID 11424235
(3S)-4-methylpiperidine-3-carboxylic acid
CID 67216948
(3S,4R)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 129369631

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methylsulfonylpyrrolidine-3-carboxylic acid (CID 105446919) is 4-methylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methylsulfonylpyrrolidine-3-carboxylic acid is CS(=O)(=O)C1CNCC1C(=O)O.
What is the InChIKey of 4-methylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is YWLVQEDSIVKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-12(10,11)5-3-7-2-4(5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-methylsulfonylpyrrolidine-3-carboxylic acid?
4-methylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 193.22 g/mol, XLogP of -1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 105446919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).