(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14ClNO4S — CID 64712988

IUPAC(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19)/t8-,10-/m0/s1
InChIKeyQKMRBVXKMPSKFK-WPRPVWTQSA-N
MW315.78 g/mol
LogP1.48
Rot. Bonds4

About (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64712988) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64712988
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19)/t8-,10-/m0/s1
InChIKeyQKMRBVXKMPSKFK-WPRPVWTQSA-N
XLogP1.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712321
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713503
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
(2S,4R)-1-[(2-chlorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841658
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64712988) is (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccccc1Cl.
What is the InChIKey of (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QKMRBVXKMPSKFK-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).