(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid

C16H20N2O5S — CID 71625199

IUPAC(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5S/c19-15(20)14-10-13(24(22,23)12-6-2-1-3-7-12)11-18(14)16(21)17-8-4-5-9-17/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyAKOMEPLSQCPMDW-KGLIPLIRSA-N
MW352.41 g/mol
LogP1.20
Rot. Bonds3

About (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 71625199) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID71625199
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5S/c19-15(20)14-10-13(24(22,23)12-6-2-1-3-7-12)11-18(14)16(21)17-8-4-5-9-17/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyAKOMEPLSQCPMDW-KGLIPLIRSA-N
XLogP1.20
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
CID 91572631
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
4-methoxy-1-(piperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61180946
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 68500402
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 71625199) is (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AKOMEPLSQCPMDW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-15(20)14-10-13(24(22,23)12-6-2-1-3-7-12)11-18(14)16(21)17-8-4-5-9-17/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).