1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid

C12H20N2O5S — CID 43649037

IUPAC1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(C(=O)N1CCCC(C(=O)O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-13(10-4-6-20(18,19)8-10)12(17)14-5-2-3-9(7-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyLBNWZTAMTYSFPZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.02
Rot. Bonds2

About 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 43649037) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID43649037
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCN(C(=O)N1CCCC(C(=O)O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-13(10-4-6-20(18,19)8-10)12(17)14-5-2-3-9(7-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyLBNWZTAMTYSFPZ-UHFFFAOYSA-N
XLogP0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid (CID 43649037) is 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid is CN(C(=O)N1CCCC(C(=O)O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is LBNWZTAMTYSFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-13(10-4-6-20(18,19)8-10)12(17)14-5-2-3-9(7-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43649037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).