N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide

C13H22N2O4S — CID 108942351

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide
SMILESCN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-14(11-5-8-20(18,19)10-11)12(16)9-13(17)15-6-3-2-4-7-15/h11H,2-10H2,1H3
InChIKeyZCPQQHDAPAUIFC-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.03
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide (PubChem CID 108942351) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide
PubChem CID108942351
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide
SMILESCN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-14(11-5-8-20(18,19)10-11)12(16)9-13(17)15-6-3-2-4-7-15/h11H,2-10H2,1H3
InChIKeyZCPQQHDAPAUIFC-UHFFFAOYSA-N
XLogP0.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide (CID 108942351) is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide is CN(C(=O)CC(=O)N1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide?
The InChIKey is ZCPQQHDAPAUIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-14(11-5-8-20(18,19)10-11)12(16)9-13(17)15-6-3-2-4-7-15/h11H,2-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide has a molecular weight of 302.40 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-oxo-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 108942351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).