1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid

C12H20N2O5S — CID 61205598

IUPAC1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid
SMILESCN(C(=O)N1CCCCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-13(9-5-7-20(18,19)8-9)12(17)14-6-3-2-4-10(14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyRDEFJNYZNUWICB-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.16
Rot. Bonds2

About 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 61205598) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID61205598
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid
SMILESCN(C(=O)N1CCCCC1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c1-13(9-5-7-20(18,19)8-9)12(17)14-6-3-2-4-10(14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyRDEFJNYZNUWICB-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61205229
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
(2R)-1-[methyl-(3-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922898
1-[methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199868
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpiperidine-1-carboxamide
CID 108989402
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
1-[methyl-(2-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55004724
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893997

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid (CID 61205598) is 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid is CN(C(=O)N1CCCCC1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is RDEFJNYZNUWICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-13(9-5-7-20(18,19)8-9)12(17)14-6-3-2-4-10(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-2-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.16, 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-2-carboxylic acid is sourced from PubChem (CID 61205598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).