(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid

C9H17NO4S — CID 66771007

IUPAC(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-6(2)5-15(13,14)7-3-8(9(11)12)10-4-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyUFDCQUHNDGXRNU-SFYZADRCSA-N
MW235.30 g/mol
LogP-0.13
Rot. Bonds4

About (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 66771007) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID66771007
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-6(2)5-15(13,14)7-3-8(9(11)12)10-4-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyUFDCQUHNDGXRNU-SFYZADRCSA-N
XLogP-0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-5-sulfo-pyrrolidine-2-carboxylic acid
CID 5287761
(2S,4S)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 71740087
(2S,4R)-4-(4-carboxybutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 71740210
2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)hexanoic acid
CID 3098778
(2S,3S,5R)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
CID 46936332
4-Methanesulfonyl-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 155817900
2-[(1,1-Dioxothiolan-3-yl)amino]pentanoic acid
CID 2772252
2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-4-methyl-pentanoic acid
CID 2772258
(2S,4R)-4-Methanesulfonyl-pyrrolidine-2-carboxylic Acid Methyl Ester Trifluoroacetate
CID 66770661
methyl (2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylate
CID 66770662
(2S,4R)-4-Cyclopropylmethanesulfonyl-pyrrolidine-2-carboxylic Acid Methyl Ester Trifluoroacetate
CID 66770846
4-(Vinylsulfonyl)pyrrolidine-2-carboxylic
CID 129879993

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (CID 66771007) is (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is CC(C)CS(=O)(=O)[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UFDCQUHNDGXRNU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)5-15(13,14)7-3-8(9(11)12)10-4-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66771007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).