(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H14N2O4S — CID 79000639

IUPAC(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCSc1ccccc1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O4S/c15-5-6-21-12-4-2-1-3-10(12)13(18)16-8-9(17)7-11(16)14(19)20/h1-4,9,11,17H,6-8H2,(H,19,20)/t9-,11-/m1/s1
InChIKeyZCEZDFKKPGTBGS-MWLCHTKSSA-N
MW306.34 g/mol
LogP0.96
Rot. Bonds4

About (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000639) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000639
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#CCSc1ccccc1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O4S/c15-5-6-21-12-4-2-1-3-10(12)13(18)16-8-9(17)7-11(16)14(19)20/h1-4,9,11,17H,6-8H2,(H,19,20)/t9-,11-/m1/s1
InChIKeyZCEZDFKKPGTBGS-MWLCHTKSSA-N
XLogP0.96
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 102785505
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 104547992
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
(2S,4R)-4-hydroxy-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 63856027

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000639) is (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#CCSc1ccccc1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZCEZDFKKPGTBGS-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-5-6-21-12-4-2-1-3-10(12)13(18)16-8-9(17)7-11(16)14(19)20/h1-4,9,11,17H,6-8H2,(H,19,20)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).