4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one

C16H21NO3 — CID 66108922

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one
SMILESCC1(C)NC(=O)CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO3/c1-15(2)16(3,10-14(18)17-15)11-5-6-12-13(9-11)20-8-4-7-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyJYFLTNKBDFCMBL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one (PubChem CID 66108922) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one
PubChem CID66108922
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one
SMILESCC1(C)NC(=O)CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21NO3/c1-15(2)16(3,10-14(18)17-15)11-5-6-12-13(9-11)20-8-4-7-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyJYFLTNKBDFCMBL-UHFFFAOYSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one (CID 66108922) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one is CC1(C)NC(=O)CC1(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one?
The InChIKey is JYFLTNKBDFCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)16(3,10-14(18)17-15)11-5-6-12-13(9-11)20-8-4-7-19-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 66108922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).