2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one

C12H19NO3 — CID 112533289

IUPAC2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1C(=O)C1CCOCC1
InChIInChI=1S/C12H19NO3/c1-12(2)10(14)3-6-13(12)11(15)9-4-7-16-8-5-9/h9H,3-8H2,1-2H3
InChIKeyWNIMCGSZLZDCBS-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.99
Rot. Bonds1

About 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one

2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one (PubChem CID 112533289) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one
PubChem CID112533289
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1C(=O)C1CCOCC1
InChIInChI=1S/C12H19NO3/c1-12(2)10(14)3-6-13(12)11(15)9-4-7-16-8-5-9/h9H,3-8H2,1-2H3
InChIKeyWNIMCGSZLZDCBS-UHFFFAOYSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one?
The IUPAC name of 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one (CID 112533289) is 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one is CC1(C)C(=O)CCN1C(=O)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one?
The InChIKey is WNIMCGSZLZDCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2)10(14)3-6-13(12)11(15)9-4-7-16-8-5-9/h9H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one?
2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one is sourced from PubChem (CID 112533289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).