1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H19N3O3S — CID 122079849

IUPAC1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H19N3O3S/c1-11(6-8-17)23-14-5-3-2-4-13(14)18-16(22)19-9-7-12(10-19)15(20)21/h2-5,11-12H,6-7,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyNKMGIUIPILBQPB-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.02
Rot. Bonds5

About 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079849) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079849
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H19N3O3S/c1-11(6-8-17)23-14-5-3-2-4-13(14)18-16(22)19-9-7-12(10-19)15(20)21/h2-5,11-12H,6-7,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyNKMGIUIPILBQPB-UHFFFAOYSA-N
XLogP3.02
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
1-[2-[2-(1-cyanopropan-2-ylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 75467392
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 124596231
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 97313379
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079849) is 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(CC#N)Sc1ccccc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NKMGIUIPILBQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(6-8-17)23-14-5-3-2-4-13(14)18-16(22)19-9-7-12(10-19)15(20)21/h2-5,11-12H,6-7,9-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).