1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide

C13H20N2O3 — CID 118687041

IUPAC1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide
SMILESCCC/C(C)=C/C(=O)N1CCCCC1C(=O)N=O
InChIInChI=1S/C13H20N2O3/c1-3-6-10(2)9-12(16)15-8-5-4-7-11(15)13(17)14-18/h9,11H,3-8H2,1-2H3/b10-9+
InChIKeyBIBIUCDKADNXBE-MDZDMXLPSA-N
MW252.31 g/mol
LogP2.41
Rot. Bonds4

About 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide

1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide (PubChem CID 118687041) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide
PubChem CID118687041
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide
SMILESCCC/C(C)=C/C(=O)N1CCCCC1C(=O)N=O
InChIInChI=1S/C13H20N2O3/c1-3-6-10(2)9-12(16)15-8-5-4-7-11(15)13(17)14-18/h9,11H,3-8H2,1-2H3/b10-9+
InChIKeyBIBIUCDKADNXBE-MDZDMXLPSA-N
XLogP2.41
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide?
The IUPAC name of 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide (CID 118687041) is 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide is CCC/C(C)=C/C(=O)N1CCCCC1C(=O)N=O.
What is the InChIKey of 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide?
The InChIKey is BIBIUCDKADNXBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-6-10(2)9-12(16)15-8-5-4-7-11(15)13(17)14-18/h9,11H,3-8H2,1-2H3/b10-9+.
What are the key properties of 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide?
1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylhex-2-enoyl]-N-oxopiperidine-2-carboxamide is sourced from PubChem (CID 118687041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).