1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid

C15H16N2O3S — CID 84556784

IUPAC1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CSCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3S/c16-8-11-3-5-12(6-4-11)9-21-10-14(18)17-7-1-2-13(17)15(19)20/h3-6,13H,1-2,7,9-10H2,(H,19,20)
InChIKeyQWTWRNPLCWPGPY-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.87
Rot. Bonds5

About 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 84556784) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID84556784
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CSCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3S/c16-8-11-3-5-12(6-4-11)9-21-10-14(18)17-7-1-2-13(17)15(19)20/h3-6,13H,1-2,7,9-10H2,(H,19,20)
InChIKeyQWTWRNPLCWPGPY-UHFFFAOYSA-N
XLogP1.87
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196044
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
CID 64559185
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
CID 119195224
1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43171079
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 98517425
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006974

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid (CID 84556784) is 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid is N#Cc1ccc(CSCC(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWTWRNPLCWPGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-8-11-3-5-12(6-4-11)9-21-10-14(18)17-7-1-2-13(17)15(19)20/h3-6,13H,1-2,7,9-10H2,(H,19,20).
What are the key properties of 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 84556784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).