1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one

C9H16FNO2 — CID 146509960

IUPAC1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-3-6(2)9(13)11-4-7(10)8(12)5-11/h6-8,12H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyABGWLQFHSPQYSU-ALKRTJFJSA-N
MW189.23 g/mol
LogP0.57
Rot. Bonds2

About 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one

1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 146509960) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID146509960
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-3-6(2)9(13)11-4-7(10)8(12)5-11/h6-8,12H,3-5H2,1-2H3/t6?,7-,8-/m0/s1
InChIKeyABGWLQFHSPQYSU-ALKRTJFJSA-N
XLogP0.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one (CID 146509960) is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is ABGWLQFHSPQYSU-ALKRTJFJSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-3-6(2)9(13)11-4-7(10)8(12)5-11/h6-8,12H,3-5H2,1-2H3/t6?,7-,8-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one?
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 189.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 146509960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).