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

C16H21NO3 — CID 973142

IUPAC3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO3/c1-10-13-11(18)8-16(2,3)9-12(13)20-14(10)15(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeyXZICLLAEZFMPRY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.98
Rot. Bonds1

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

3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (PubChem CID 973142) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
PubChem CID973142
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO3/c1-10-13-11(18)8-16(2,3)9-12(13)20-14(10)15(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeyXZICLLAEZFMPRY-UHFFFAOYSA-N
XLogP2.98
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.98
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-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (CID 973142) is 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCCC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is XZICLLAEZFMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-13-11(18)8-16(2,3)9-12(13)20-14(10)15(19)17-6-4-5-7-17/h4-9H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
3,6,6-trimethyl-2-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 275.35 g/mol, XLogP of 2.98, 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-(pyrrolidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 973142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).