1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

C12H22FNO — CID 122532929

IUPAC1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@](C)(F)CN1C(C)C
InChIInChI=1S/C12H22FNO/c1-8(2)11(15)10-6-12(5,13)7-14(10)9(3)4/h8-10H,6-7H2,1-5H3/t10-,12+/m0/s1
InChIKeyOGTBEAHYIGWUGO-CMPLNLGQSA-N
MW215.31 g/mol
LogP2.42
Rot. Bonds3

About 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 122532929) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID122532929
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@](C)(F)CN1C(C)C
InChIInChI=1S/C12H22FNO/c1-8(2)11(15)10-6-12(5,13)7-14(10)9(3)4/h8-10H,6-7H2,1-5H3/t10-,12+/m0/s1
InChIKeyOGTBEAHYIGWUGO-CMPLNLGQSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-one
CID 10080791
2,2-Dimethyl-1-(1-methylpyrrolidin-2-YL)propan-1-one
CID 15758088
2,2-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
CID 59080127
2-Methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1-(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341258
2-methyl-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 59038059
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476484
1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476928
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668708
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]propan-1-one
CID 68044448

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (CID 122532929) is 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1C[C@@](C)(F)CN1C(C)C.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is OGTBEAHYIGWUGO-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22FNO/c1-8(2)11(15)10-6-12(5,13)7-14(10)9(3)4/h8-10H,6-7H2,1-5H3/t10-,12+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 215.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122532929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).