2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one

C12H20F3NO — CID 122532887

IUPAC2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(C)C
InChIInChI=1S/C12H20F3NO/c1-7(2)11(17)9-5-6-10(12(13,14)15)16(9)8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyJIAUVKJCVRVWCZ-VHSXEESVSA-N
MW251.29 g/mol
LogP3.02
Rot. Bonds3

About 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one

2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one (PubChem CID 122532887) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
PubChem CID122532887
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(C)C
InChIInChI=1S/C12H20F3NO/c1-7(2)11(17)9-5-6-10(12(13,14)15)16(9)8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyJIAUVKJCVRVWCZ-VHSXEESVSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one (CID 122532887) is 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one is CC(C)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(C)C.
What is the InChIKey of 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one?
The InChIKey is JIAUVKJCVRVWCZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-7(2)11(17)9-5-6-10(12(13,14)15)16(9)8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one?
2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 122532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).