(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H14N2O3S — CID 78922073

IUPAC(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCSc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O3S/c15-7-9-20-12-6-2-1-4-10(12)13(17)16-8-3-5-11(16)14(18)19/h1-2,4,6,11H,3,5,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyVICDGMLSYWRTGD-LLVKDONJSA-N
MW290.34 g/mol
LogP1.99
Rot. Bonds4

About (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78922073) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID78922073
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCSc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H14N2O3S/c15-7-9-20-12-6-2-1-4-10(12)13(17)16-8-3-5-11(16)14(18)19/h1-2,4,6,11H,3,5,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyVICDGMLSYWRTGD-LLVKDONJSA-N
XLogP1.99
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578
1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 82179126
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 102785505
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-1-[2-(2-cyanophenyl)sulfanylbenzoyl]pyrrolidine-2-carboxylic acid
CID 161370240
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 78922073) is (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid is N#CCSc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VICDGMLSYWRTGD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-7-9-20-12-6-2-1-4-10(12)13(17)16-8-3-5-11(16)14(18)19/h1-2,4,6,11H,3,5,8-9H2,(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).