(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H13F2NO4S — CID 64712652

IUPAC(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4S/c14-9-2-1-8(4-10(9)15)21-6-12(18)16-5-7(17)3-11(16)13(19)20/h1-2,4,7,11,17H,3,5-6H2,(H,19,20)/t7-,11-/m0/s1
InChIKeySIFXTRYFOZZGCE-CPCISQLKSA-N
MW317.31 g/mol
LogP1.10
Rot. Bonds4

About (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64712652) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64712652
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4S/c14-9-2-1-8(4-10(9)15)21-6-12(18)16-5-7(17)3-11(16)13(19)20/h1-2,4,7,11,17H,3,5-6H2,(H,19,20)/t7-,11-/m0/s1
InChIKeySIFXTRYFOZZGCE-CPCISQLKSA-N
XLogP1.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712321
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000456
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 166299622

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64712652) is (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SIFXTRYFOZZGCE-CPCISQLKSA-N. The full InChI is InChI=1S/C13H13F2NO4S/c14-9-2-1-8(4-10(9)15)21-6-12(18)16-5-7(17)3-11(16)13(19)20/h1-2,4,7,11,17H,3,5-6H2,(H,19,20)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 1.10, 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-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).