1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one

C9H16FNO — CID 59668708

IUPAC1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C9H16FNO/c1-6(2)9(12)8-4-7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyLVNCGONYUYIOJD-SFYZADRCSA-N
MW173.23 g/mol
LogP1.25
Rot. Bonds2

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

1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 59668708) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID59668708
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C9H16FNO/c1-6(2)9(12)8-4-7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyLVNCGONYUYIOJD-SFYZADRCSA-N
XLogP1.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one (CID 59668708) is 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is LVNCGONYUYIOJD-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16FNO/c1-6(2)9(12)8-4-7(10)5-11(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 173.23 g/mol, XLogP of 1.25, 2 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-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59668708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).