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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Related Compounds

3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one
CID 63361975
6,6-dimethyl-1-(oxane-4-carbonyl)piperidin-3-one
CID 115269494
2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one
CID 115275182
(6R)-1-methyl-8-(oxane-4-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97373256
2-ethyl-1-(oxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075884
(4-methylpiperidin-1-yl)-(oxan-4-yl)methanone
CID 78803278
[(3S)-3-methylmorpholin-4-yl]-(oxan-4-yl)methanone
CID 95614757
N'-hydroxy-4-methyl-1-(oxane-4-carbonyl)piperidine-4-carboximidamide
CID 107162353
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(oxan-4-yl)methanone
CID 66241690
4-(cyclooctanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 65022862
(2-methyl-2-pyrazolo[1,5-a]pyrimidin-7-ylpyrrolidin-1-yl)-(oxan-4-yl)methanone
CID 110100149
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-(oxan-4-yl)methanone
CID 144801844

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).