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

C14H24N2O5S — CID 119256328

IUPAC1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-3-22(20,21)16-7-4-11(5-8-16)12(17)15-9-6-14(2,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyKEUZAQIQENAUIB-UHFFFAOYSA-N
MW332.42 g/mol
LogP0.37
Rot. Bonds4

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

1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256328) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256328
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C14H24N2O5S/c1-3-22(20,21)16-7-4-11(5-8-16)12(17)15-9-6-14(2,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyKEUZAQIQENAUIB-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
3-methyl-1-(1-propylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256351
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953583
2-cyclopentyl-1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 55567324
1-(4-ethylpiperidine-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114428989
[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
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124689347

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119256328) is 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CCC(C(=O)N2CCC(C)(C(=O)O)C2)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KEUZAQIQENAUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-3-22(20,21)16-7-4-11(5-8-16)12(17)15-9-6-14(2,10-15)13(18)19/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).