ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate

C16H22FNO3 — CID 71216496

IUPACethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1CCN(C)CCC1(O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-21-15(19)14-8-10-18(2)11-9-16(14,20)12-4-6-13(17)7-5-12/h4-7,14,20H,3,8-11H2,1-2H3
InChIKeyLAVKVATYWAWWGC-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.92
Rot. Bonds3

About ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate

ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate (PubChem CID 71216496) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
PubChem CID71216496
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nameethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1CCN(C)CCC1(O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-21-15(19)14-8-10-18(2)11-9-16(14,20)12-4-6-13(17)7-5-12/h4-7,14,20H,3,8-11H2,1-2H3
InChIKeyLAVKVATYWAWWGC-UHFFFAOYSA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[(3R,4R)-4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 7298621
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 6542937
ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
ethyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55533099
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
CID 65075163
ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360291
ethyl 4-(4-cyclopropylphenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 3076324
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
ethyl (1'S,3S)-4-fluoro-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58380182

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate (CID 71216496) is ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate is CCOC(=O)C1CCN(C)CCC1(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate?
The InChIKey is LAVKVATYWAWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-21-15(19)14-8-10-18(2)11-9-16(14,20)12-4-6-13(17)7-5-12/h4-7,14,20H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate?
ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate is sourced from PubChem (CID 71216496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).