1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone

C10H18FNO3 — CID 128988534

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C10H18FNO3/c1-2-3-15-7-10(14)12-5-8(11)4-9(12)6-13/h8-9,13H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyURJFYSRMFRVLIW-IUCAKERBSA-N
MW219.26 g/mol
LogP0.34
Rot. Bonds5

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone (PubChem CID 128988534) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone
PubChem CID128988534
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C10H18FNO3/c1-2-3-15-7-10(14)12-5-8(11)4-9(12)6-13/h8-9,13H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyURJFYSRMFRVLIW-IUCAKERBSA-N
XLogP0.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.34
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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Related Compounds

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128988298
2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 128988607
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
CID 128988413
1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 128988432
N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
CID 107939106
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
1-[2-(hydroxymethyl)morpholin-4-yl]-2-propoxyethanone
CID 103804092
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone (CID 128988534) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone?
The InChIKey is URJFYSRMFRVLIW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-2-3-15-7-10(14)12-5-8(11)4-9(12)6-13/h8-9,13H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone has a molecular weight of 219.26 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 128988534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).