(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C14H18N2O3S — CID 133134751

IUPAC(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1
InChIInChI=1S/C14H18N2O3S/c1-20-6-4-13(17)16-8-11(12(9-16)14(18)19)10-3-2-5-15-7-10/h2-3,5,7,11-12H,4,6,8-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyROUWQRJTJCRVMF-NEPJUHHUSA-N
MW294.38 g/mol
LogP1.46
Rot. Bonds5

About (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 133134751) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID133134751
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1
InChIInChI=1S/C14H18N2O3S/c1-20-6-4-13(17)16-8-11(12(9-16)14(18)19)10-3-2-5-15-7-10/h2-3,5,7,11-12H,4,6,8-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyROUWQRJTJCRVMF-NEPJUHHUSA-N
XLogP1.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 133134751) is (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CSCCC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1.
What is the InChIKey of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ROUWQRJTJCRVMF-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-6-4-13(17)16-8-11(12(9-16)14(18)19)10-3-2-5-15-7-10/h2-3,5,7,11-12H,4,6,8-9H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133134751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).