4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C17H24FNO3 — CID 126819662

IUPAC4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)CC(C)Cc1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12(6-13-4-3-5-14(18)8-13)7-17(21)19-10-16(20)9-15(19)11-22-2/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t12?,15-,16+/m0/s1
InChIKeyOQLDHHMVMOECSE-FFPFEORLSA-N
MW309.38 g/mol
LogP2.00
Rot. Bonds6

About 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one

4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 126819662) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID126819662
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)CC(C)Cc1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12(6-13-4-3-5-14(18)8-13)7-17(21)19-10-16(20)9-15(19)11-22-2/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t12?,15-,16+/m0/s1
InChIKeyOQLDHHMVMOECSE-FFPFEORLSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119376448
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
4-[4-(3-fluorophenyl)-3-methylbutanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71866997
1-[4-(3-fluorophenyl)-3-methylbutanoyl]-3-methylazetidine-3-carboxamide
CID 126819981
4-(3-fluorophenyl)-1-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 126835524
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218
2-(3-fluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481625
2-(3-fluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481623
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[3-(methoxymethyl)phenyl]ethanone
CID 128990037
(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
1-[1-[4-(3-fluorophenyl)-3-methylbutanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71984328
3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
CID 119347966

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 126819662) is 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one is COC[C@@H]1C[C@@H](O)CN1C(=O)CC(C)Cc1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is OQLDHHMVMOECSE-FFPFEORLSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12(6-13-4-3-5-14(18)8-13)7-17(21)19-10-16(20)9-15(19)11-22-2/h3-5,8,12,15-16,20H,6-7,9-11H2,1-2H3/t12?,15-,16+/m0/s1.
What are the key properties of 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 309.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 126819662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).