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

C7H12FNO2 — CID 122536398

IUPAC1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C7H12FNO2/c1-2-7(11)9-3-5(8)6(10)4-9/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyHXSGDBJMSUJGSR-WDSKDSINSA-N
MW161.18 g/mol
LogP-0.06
Rot. Bonds1

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

1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 122536398) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID122536398
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C7H12FNO2/c1-2-7(11)9-3-5(8)6(10)4-9/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyHXSGDBJMSUJGSR-WDSKDSINSA-N
XLogP-0.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 77405134
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509986
(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
CID 135307863
(3R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
CID 175579106
1-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 134571880
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 131947333
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 131919044
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
1-(3-bromo-4-methylpyrrolidin-1-yl)propan-1-one
CID 131185931
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1-[3-(2-methylpropyl)azetidin-1-yl]propan-1-one
CID 126603690
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 79410280

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 122536398) is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is HXSGDBJMSUJGSR-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-2-7(11)9-3-5(8)6(10)4-9/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one?
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 161.18 g/mol, XLogP of -0.06, 1 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]propan-1-one is sourced from PubChem (CID 122536398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).