1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid

C13H23NO5S — CID 63127105

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H23NO5S/c1-2-3-13(12(16)17)4-6-14(7-5-13)10-8-20(18,19)9-11(10)15/h10-11,15H,2-9H2,1H3,(H,16,17)
InChIKeyNHTUTNOHSSTREY-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.11
Rot. Bonds4

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

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 63127105) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid
PubChem CID63127105
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H23NO5S/c1-2-3-13(12(16)17)4-6-14(7-5-13)10-8-20(18,19)9-11(10)15/h10-11,15H,2-9H2,1H3,(H,16,17)
InChIKeyNHTUTNOHSSTREY-UHFFFAOYSA-N
XLogP0.11
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid (CID 63127105) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is NHTUTNOHSSTREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-2-3-13(12(16)17)4-6-14(7-5-13)10-8-20(18,19)9-11(10)15/h10-11,15H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).