1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

C12H22FNO — CID 176638430

IUPAC1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@@H](CF)N1C(C)C
InChIInChI=1S/C12H22FNO/c1-8(2)12(15)11-6-5-10(7-13)14(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyQIOKBUQXCZPZSU-QWRGUYRKSA-N
MW215.31 g/mol
LogP2.42
Rot. Bonds4

About 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 176638430) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID176638430
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC[C@@H](CF)N1C(C)C
InChIInChI=1S/C12H22FNO/c1-8(2)12(15)11-6-5-10(7-13)14(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyQIOKBUQXCZPZSU-QWRGUYRKSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (CID 176638430) is 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1CC[C@@H](CF)N1C(C)C.
What is the InChIKey of 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is QIOKBUQXCZPZSU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22FNO/c1-8(2)12(15)11-6-5-10(7-13)14(11)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 215.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176638430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).