3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid

C15H26N2O5S — CID 119256351

IUPAC3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-3-10-23(21,22)17-8-5-4-6-12(17)13(18)16-9-7-15(2,11-16)14(19)20/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyGKOQFOHRFWMZEU-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.90
Rot. Bonds5

About 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119256351) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119256351
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-3-10-23(21,22)17-8-5-4-6-12(17)13(18)16-9-7-15(2,11-16)14(19)20/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyGKOQFOHRFWMZEU-UHFFFAOYSA-N
XLogP0.90
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
(2,2-dimethylmorpholin-4-yl)-(1-propylsulfonylpiperidin-2-yl)methanone
CID 87046016
(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683356
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256328
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
2-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55993696
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1,4-diazepan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 119418612
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
N-cyclopropyl-2-oxo-2-[4-(1-propylsulfonylpiperidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55992321
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564
(4-hydroxy-3-methylpiperidin-1-yl)-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 114680203

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 119256351) is 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)N1CCCCC1C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GKOQFOHRFWMZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-3-10-23(21,22)17-8-5-4-6-12(17)13(18)16-9-7-15(2,11-16)14(19)20/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).