1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C14H24F3NO — CID 59476928

IUPAC1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(C)(C)C
InChIInChI=1S/C14H24F3NO/c1-12(2,3)11(19)10-7-9(14(15,16)17)8-18(10)13(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyFUVKEFGWJVVELM-UWVGGRQHSA-N
MW279.35 g/mol
LogP3.65
Rot. Bonds1

About 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 59476928) has the molecular formula C14H24F3NO and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID59476928
Molecular FormulaC14H24F3NO
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(C)(C)C
InChIInChI=1S/C14H24F3NO/c1-12(2,3)11(19)10-7-9(14(15,16)17)8-18(10)13(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyFUVKEFGWJVVELM-UWVGGRQHSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 59476928) is 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@H](C(F)(F)F)CN1C(C)(C)C.
What is the InChIKey of 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FUVKEFGWJVVELM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24F3NO/c1-12(2,3)11(19)10-7-9(14(15,16)17)8-18(10)13(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 279.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59476928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).