5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one

C15H23F2NO2 — CID 67953197

IUPAC5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one
SMILESCC(C)(C)C1CC(=O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO2/c1-14(2,3)12-8-11(19)9-18(12)13(20)10-4-6-15(16,17)7-5-10/h10,12H,4-9H2,1-3H3
InChIKeyWJKRYEAGQCSBPB-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.03
Rot. Bonds1

About 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one

5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one (PubChem CID 67953197) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one.

Molecular Properties

Compound Name5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one
PubChem CID67953197
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one
SMILESCC(C)(C)C1CC(=O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO2/c1-14(2,3)12-8-11(19)9-18(12)13(20)10-4-6-15(16,17)7-5-10/h10,12H,4-9H2,1-3H3
InChIKeyWJKRYEAGQCSBPB-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-Difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 67953860
(2-Tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
(4,4-Difluorocyclohexyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 67953176
1-(4,4-Difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one
CID 67953809
(4,4-Difluorocyclohexyl)-(2-ethyl-4,4-difluoropyrrolidin-1-yl)methanone
CID 67953859
1-(4,4-Difluorocyclohexanecarbonyl)-5-methylpyrrolidin-3-one
CID 117884717
2-(4,4-difluorocyclohexyl)-1-[(2R)-2,3-dimethylpyrrolidin-1-yl]ethanone
CID 129022785
3-ethyl-2-oxo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 130457528
1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
CID 143105974
1-[(4R)-2-acetyl-4-(1,1-difluoroethyl)pyrrolidin-1-yl]propan-1-one
CID 143195839
(4,4-Difluorocyclohexyl)-[4,4-difluoro-2-(3-methylpentan-3-yl)pyrrolidin-1-yl]methanone
CID 144023360
(4,4-Difluorocyclohexyl)-(2-pentan-3-ylpyrrolidin-1-yl)methanone
CID 144023460

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one?
The IUPAC name of 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one (CID 67953197) is 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one.
What is the SMILES notation for 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one?
The canonical SMILES for 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one is CC(C)(C)C1CC(=O)CN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one?
The InChIKey is WJKRYEAGQCSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-14(2,3)12-8-11(19)9-18(12)13(20)10-4-6-15(16,17)7-5-10/h10,12H,4-9H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one?
5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one has a molecular weight of 287.35 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one is sourced from PubChem (CID 67953197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).