(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C14H24N2O5S — CID 120953583

IUPAC(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-3-22(20,21)16-6-4-11(5-7-16)13(17)15-8-10(2)12(9-15)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
InChIKeySSNJAVFFCXXUJB-ZYHUDNBSSA-N
MW332.42 g/mol
LogP0.23
Rot. Bonds4

About (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953583) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953583
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-3-22(20,21)16-6-4-11(5-7-16)13(17)15-8-10(2)12(9-15)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
InChIKeySSNJAVFFCXXUJB-ZYHUDNBSSA-N
XLogP0.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-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

Related Compounds

(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
CID 120952125
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256328
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 49071325
1-[4-(1-propylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003864
2-cyclopentyl-1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 55567324
(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 86283051
3-(1-ethylsulfonylpiperidine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359164

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120953583) is (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SSNJAVFFCXXUJB-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-3-22(20,21)16-6-4-11(5-7-16)13(17)15-8-10(2)12(9-15)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).