2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid

C13H24N2O4S — CID 65059637

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
SMILESCCN1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H24N2O4S/c1-2-14-6-3-11(4-7-14)15(9-13(16)17)12-5-8-20(18,19)10-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyNNTITBOPLKGRHV-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.04
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid (PubChem CID 65059637) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
PubChem CID65059637
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
SMILESCCN1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H24N2O4S/c1-2-14-6-3-11(4-7-14)15(9-13(16)17)12-5-8-20(18,19)10-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyNNTITBOPLKGRHV-UHFFFAOYSA-N
XLogP0.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid (CID 65059637) is 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid is CCN1CCC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid?
The InChIKey is NNTITBOPLKGRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-2-14-6-3-11(4-7-14)15(9-13(16)17)12-5-8-20(18,19)10-12/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid has a molecular weight of 304.41 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 65059637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).