4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one

C14H18FNO3 — CID 79031097

IUPAC4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H18FNO3/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)16-8-7-12(17)10-16/h3-6,12,17H,1-2,7-10H2/t12-/m0/s1
InChIKeyPPYFDXOXPTXPQF-LBPRGKRZSA-N
MW267.30 g/mol
LogP1.58
Rot. Bonds5

About 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one

4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one (PubChem CID 79031097) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
PubChem CID79031097
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H18FNO3/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)16-8-7-12(17)10-16/h3-6,12,17H,1-2,7-10H2/t12-/m0/s1
InChIKeyPPYFDXOXPTXPQF-LBPRGKRZSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.58
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

2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 107209792
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 103900409

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one (CID 79031097) is 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccc(F)cc1)N1CC[C@H](O)C1.
What is the InChIKey of 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one?
The InChIKey is PPYFDXOXPTXPQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-11-3-5-13(6-4-11)19-9-1-2-14(18)16-8-7-12(17)10-16/h3-6,12,17H,1-2,7-10H2/t12-/m0/s1.
What are the key properties of 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one?
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one has a molecular weight of 267.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 79031097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).