methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate

C18H26FNO4 — CID 143138851

IUPACmethyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate
SMILESCOC(=O)CCC[C@H](ONCC1CCCCO1)c1ccc(F)cc1
InChIInChI=1S/C18H26FNO4/c1-22-18(21)7-4-6-17(14-8-10-15(19)11-9-14)24-20-13-16-5-2-3-12-23-16/h8-11,16-17,20H,2-7,12-13H2,1H3/t16?,17-/m0/s1
InChIKeyZFDGDGGOUDJINS-DJNXLDHESA-N
MW339.41 g/mol
LogP3.30
Rot. Bonds9

About methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate

methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate (PubChem CID 143138851) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate
PubChem CID143138851
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Namemethyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate
SMILESCOC(=O)CCC[C@H](ONCC1CCCCO1)c1ccc(F)cc1
InChIInChI=1S/C18H26FNO4/c1-22-18(21)7-4-6-17(14-8-10-15(19)11-9-14)24-20-13-16-5-2-3-12-23-16/h8-11,16-17,20H,2-7,12-13H2,1H3/t16?,17-/m0/s1
InChIKeyZFDGDGGOUDJINS-DJNXLDHESA-N
XLogP3.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
4-(4-fluorophenyl)-4-hydroxy-3-(oxolan-2-ylmethylamino)butanoic acid
CID 82347965
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate
CID 78790137
N-methoxy-1-(oxan-2-yl)methanamine
CID 60702614
[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] thiophene-2-carboxylate
CID 1470258
methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
CID 60993623
(1R)-1-(3,4-difluorophenyl)-2-methoxy-N-[[(2S)-oxan-2-yl]methyl]ethanamine
CID 97333998

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate?
The IUPAC name of methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate (CID 143138851) is methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate.
What is the SMILES notation for methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate?
The canonical SMILES for methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate is COC(=O)CCC[C@H](ONCC1CCCCO1)c1ccc(F)cc1.
What is the InChIKey of methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate?
The InChIKey is ZFDGDGGOUDJINS-DJNXLDHESA-N. The full InChI is InChI=1S/C18H26FNO4/c1-22-18(21)7-4-6-17(14-8-10-15(19)11-9-14)24-20-13-16-5-2-3-12-23-16/h8-11,16-17,20H,2-7,12-13H2,1H3/t16?,17-/m0/s1.
What are the key properties of methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate?
methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate has a molecular weight of 339.41 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(4-fluorophenyl)-5-(oxan-2-ylmethylamino)oxypentanoate is sourced from PubChem (CID 143138851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).