4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

C15H20FNO3 — CID 66261072

IUPAC4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C15H20FNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m1/s1
InChIKeyFDDCJNMRVVXBCD-CYBMUJFWSA-N
MW281.33 g/mol
LogP1.97
Rot. Bonds6

About 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 66261072) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID66261072
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CCC[C@@H]1CO
InChIInChI=1S/C15H20FNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m1/s1
InChIKeyFDDCJNMRVVXBCD-CYBMUJFWSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.97
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

4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
3-amino-N-[[1-[4-(4-fluorophenoxy)butanoyl]piperidin-2-yl]methyl]propanamide
CID 120579145
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
methyl 2-[1-[3-(4-fluorophenoxy)propanoyl]piperidin-2-yl]acetate
CID 60520937
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 66261072) is 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccc(F)cc1)N1CCC[C@@H]1CO.
What is the InChIKey of 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FDDCJNMRVVXBCD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m1/s1.
What are the key properties of 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 281.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 66261072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).