1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone

C7H12FNO — CID 126556748

IUPAC1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](F)[C@@H]1C
InChIInChI=1S/C7H12FNO/c1-5-7(8)3-4-9(5)6(2)10/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
InChIKeySJJWTOUPUWBYKA-FSPLSTOPSA-N
MW145.18 g/mol
LogP0.97
Rot. Bonds

About 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone

1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone (PubChem CID 126556748) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone
PubChem CID126556748
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](F)[C@@H]1C
InChIInChI=1S/C7H12FNO/c1-5-7(8)3-4-9(5)6(2)10/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
InChIKeySJJWTOUPUWBYKA-FSPLSTOPSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone (CID 126556748) is 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](F)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The InChIKey is SJJWTOUPUWBYKA-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H12FNO/c1-5-7(8)3-4-9(5)6(2)10/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone?
1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone has a molecular weight of 145.18 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-fluoro-2-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126556748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).