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

C12H20N2O5S — CID 43385888

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESO=C(CN1CCCC(C(=O)O)C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(13-10-3-5-20(18,19)8-10)7-14-4-1-2-9(6-14)12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17)
InChIKeyWVXKGLIIIBSJRF-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.91
Rot. Bonds4

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

1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 43385888) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID43385888
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESO=C(CN1CCCC(C(=O)O)C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(13-10-3-5-20(18,19)8-10)7-14-4-1-2-9(6-14)12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17)
InChIKeyWVXKGLIIIBSJRF-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid (CID 43385888) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid is O=C(CN1CCCC(C(=O)O)C1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is WVXKGLIIIBSJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(13-10-3-5-20(18,19)8-10)7-14-4-1-2-9(6-14)12(16)17/h9-10H,1-8H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43385888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).