2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one

C14H23NO3 — CID 115275182

IUPAC2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1C(=O)CCC1CCOCC1
InChIInChI=1S/C14H23NO3/c1-14(2)12(16)5-8-15(14)13(17)4-3-11-6-9-18-10-7-11/h11H,3-10H2,1-2H3
InChIKeyRHXSZUKFNFOMOS-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.77
Rot. Bonds3

About 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one

2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one (PubChem CID 115275182) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one
PubChem CID115275182
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1C(=O)CCC1CCOCC1
InChIInChI=1S/C14H23NO3/c1-14(2)12(16)5-8-15(14)13(17)4-3-11-6-9-18-10-7-11/h11H,3-10H2,1-2H3
InChIKeyRHXSZUKFNFOMOS-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-(oxane-4-carbonyl)pyrrolidin-3-one
CID 112533289
2,2-dimethyl-1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-one
CID 112533245
5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126783693
3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
1-[3-(methylamino)piperidin-1-yl]-3-(oxan-4-yl)propan-1-one
CID 119493887
2-[(3S)-4-[3-(oxan-4-yl)propanoyl]morpholin-3-yl]acetic acid
CID 129470037
(2R)-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119370991
1-(oxan-4-yl)hexan-3-one
CID 62385519
methyl 3-(oxan-4-yl)propanoate
CID 55296577
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazin-2-one
CID 63362415
1-(7-bromo-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-[(3R)-oxolan-3-yl]propan-1-one
CID 124889041
3-cyclobutyl-1-(3-hydroxy-2,2-dimethylpiperidin-1-yl)propan-1-one
CID 115275816

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one?
The IUPAC name of 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one (CID 115275182) is 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one is CC1(C)C(=O)CCN1C(=O)CCC1CCOCC1.
What is the InChIKey of 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one?
The InChIKey is RHXSZUKFNFOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2)12(16)5-8-15(14)13(17)4-3-11-6-9-18-10-7-11/h11H,3-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one?
2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one has a molecular weight of 253.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(oxan-4-yl)propanoyl]pyrrolidin-3-one is sourced from PubChem (CID 115275182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).