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

C9H16FNO3 — CID 164641039

IUPAC1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO3/c1-2-3-14-6-9(13)11-4-7(10)8(12)5-11/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyYJVSEZDZSIZUPI-YUMQZZPRSA-N
MW205.23 g/mol
LogP-0.05
Rot. Bonds4

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

1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone (PubChem CID 164641039) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone
PubChem CID164641039
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C9H16FNO3/c1-2-3-14-6-9(13)11-4-7(10)8(12)5-11/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyYJVSEZDZSIZUPI-YUMQZZPRSA-N
XLogP-0.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone (CID 164641039) is 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone?
The InChIKey is YJVSEZDZSIZUPI-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-2-3-14-6-9(13)11-4-7(10)8(12)5-11/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone?
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone has a molecular weight of 205.23 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 164641039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).