1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C17H19NO3 — CID 121142469

IUPAC1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCC(C)=CC(=O)N1CCCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C17H19NO3/c1-12(2)10-15(19)18-9-5-8-17(11-18)14-7-4-3-6-13(14)16(20)21-17/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyKTSUTJMGSAJLBP-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.64
Rot. Bonds1

About 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 121142469) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID121142469
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCC(C)=CC(=O)N1CCCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C17H19NO3/c1-12(2)10-15(19)18-9-5-8-17(11-18)14-7-4-3-6-13(14)16(20)21-17/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyKTSUTJMGSAJLBP-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.64
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'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 121142469) is 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is CC(C)=CC(=O)N1CCCC2(C1)OC(=O)c1ccccc12.
What is the InChIKey of 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is KTSUTJMGSAJLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(2)10-15(19)18-9-5-8-17(11-18)14-7-4-3-6-13(14)16(20)21-17/h3-4,6-7,10H,5,8-9,11H2,1-2H3.
What are the key properties of 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 285.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbut-2-enoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 121142469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).