3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one

C21H31NO2 — CID 3795985

IUPAC3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1
InChIInChI=1S/C21H31NO2/c1-21(2)16-18(10-13-24-21)19(14-17-8-4-3-5-9-17)15-20(23)22-11-6-7-12-22/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3
InChIKeyDOBZPVKBUDODLJ-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.06
Rot. Bonds5

About 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one

3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 3795985) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID3795985
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1
InChIInChI=1S/C21H31NO2/c1-21(2)16-18(10-13-24-21)19(14-17-8-4-3-5-9-17)15-20(23)22-11-6-7-12-22/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3
InChIKeyDOBZPVKBUDODLJ-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one (CID 3795985) is 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one is CC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is DOBZPVKBUDODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-21(2)16-18(10-13-24-21)19(14-17-8-4-3-5-9-17)15-20(23)22-11-6-7-12-22/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one?
3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 329.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 3795985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).