3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one

C17H23NO3 — CID 972809

IUPAC3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H23NO3/c1-11-14-12(19)9-17(2,3)10-13(14)21-15(11)16(20)18-7-5-4-6-8-18/h4-10H2,1-3H3
InChIKeyVEYPMGVJQSMPCF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.37
Rot. Bonds1

About 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one

3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (PubChem CID 972809) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
PubChem CID972809
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H23NO3/c1-11-14-12(19)9-17(2,3)10-13(14)21-15(11)16(20)18-7-5-4-6-8-18/h4-10H2,1-3H3
InChIKeyVEYPMGVJQSMPCF-UHFFFAOYSA-N
XLogP3.37
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (CID 972809) is 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCCCC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is VEYPMGVJQSMPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-14-12(19)9-17(2,3)10-13(14)21-15(11)16(20)18-7-5-4-6-8-18/h4-10H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 289.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-(piperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 972809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).