1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid

C12H21NO4S — CID 63126127

IUPAC1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H21NO4S/c1-2-12(11(14)15)4-6-13(7-5-12)10-3-8-18(16,17)9-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyYHWJRLIXIWZWIB-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126127) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126127
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H21NO4S/c1-2-12(11(14)15)4-6-13(7-5-12)10-3-8-18(16,17)9-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyYHWJRLIXIWZWIB-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.75
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)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid (CID 63126127) is 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is YHWJRLIXIWZWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-12(11(14)15)4-6-13(7-5-12)10-3-8-18(16,17)9-10/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 3 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)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).