1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid

C13H23N3O5S — CID 39870815

IUPAC1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23N3O5S/c1-22(20,21)16-8-4-11(5-9-16)14-13(19)15-6-2-10(3-7-15)12(17)18/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyHEIXDUKTGITJKX-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.08
Rot. Bonds3

About 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid

1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 39870815) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID39870815
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23N3O5S/c1-22(20,21)16-8-4-11(5-9-16)14-13(19)15-6-2-10(3-7-15)12(17)18/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyHEIXDUKTGITJKX-UHFFFAOYSA-N
XLogP-0.08
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid (CID 39870815) is 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid is CS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is HEIXDUKTGITJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-22(20,21)16-8-4-11(5-9-16)14-13(19)15-6-2-10(3-7-15)12(17)18/h10-11H,2-9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 39870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).