1-acetyl-4-sulfanylpyrrolidine-2-carboxamide

C7H12N2O2S — CID 139245347

IUPAC1-acetyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(S)CC1C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-4(10)9-3-5(12)2-6(9)7(8)11/h5-6,12H,2-3H2,1H3,(H2,8,11)
InChIKeyOWYBIUKCGXEUSV-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.61
Rot. Bonds1

About 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide

1-acetyl-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 139245347) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID139245347
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-acetyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(S)CC1C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-4(10)9-3-5(12)2-6(9)7(8)11/h5-6,12H,2-3H2,1H3,(H2,8,11)
InChIKeyOWYBIUKCGXEUSV-UHFFFAOYSA-N
XLogP-0.61
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
N-Acetylprolinamide
CID 85395
(2S)-N-hydroxy-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
CID 44266852
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxamide
CID 11902966
N-acetyl-Cys-Gly-Pro-Cys-amide
CID 9844999
(S)-N-((S)-1,6-diamino-1-oxohexan-2-yl)-1-(2-mercaptoacetyl)pyrrolidine-2-carboxamide
CID 46882209
(S)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-1-(2-mercaptoacetyl)pyrrolidine-2-carboxamide
CID 46882245
(S)-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-1-(2-mercaptoacetyl)pyrrolidine-2-carboxamide
CID 46882246
(2R)-1-acetylpyrrolidine-2-carboxamide
CID 6950956
Glycyl-L-prolinamide
CID 12800403
4-Sulfanylpyrrolidine-2-carboxamide
CID 13324654
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde
CID 91805849

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide (CID 139245347) is 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide is CC(=O)N1CC(S)CC1C(N)=O.
What is the InChIKey of 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is OWYBIUKCGXEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4(10)9-3-5(12)2-6(9)7(8)11/h5-6,12H,2-3H2,1H3,(H2,8,11).
What are the key properties of 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide?
1-acetyl-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 188.25 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).