1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid

C14H16N2O2S — CID 113385438

IUPAC1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCSc1cccc(N2CCC(C(=O)O)C2C)c1C#N
InChIInChI=1S/C14H16N2O2S/c1-9-10(14(17)18)6-7-16(9)12-4-3-5-13(19-2)11(12)8-15/h3-5,9-10H,6-7H2,1-2H3,(H,17,18)
InChIKeyLSMLDNWZMAMMLM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.58
Rot. Bonds3

About 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid

1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 113385438) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID113385438
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCSc1cccc(N2CCC(C(=O)O)C2C)c1C#N
InChIInChI=1S/C14H16N2O2S/c1-9-10(14(17)18)6-7-16(9)12-4-3-5-13(19-2)11(12)8-15/h3-5,9-10H,6-7H2,1-2H3,(H,17,18)
InChIKeyLSMLDNWZMAMMLM-UHFFFAOYSA-N
XLogP2.58
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 81060702
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 102957735
1-(2-carbamoylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369504
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114961605
2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 79371880
1-(3-cyano-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370136
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385621
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
CID 114524382
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid (CID 113385438) is 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid is CSc1cccc(N2CCC(C(=O)O)C2C)c1C#N.
What is the InChIKey of 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LSMLDNWZMAMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-10(14(17)18)6-7-16(9)12-4-3-5-13(19-2)11(12)8-15/h3-5,9-10H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113385438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).