1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate

C20H26FNO6 — CID 90425575

IUPAC1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
SMILESCc1cc(C(=O)COC(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C20H26FNO6/c1-13-11-14(5-6-15(13)21)16(23)12-27-17(24)20(26)7-9-22(10-8-20)18(25)28-19(2,3)4/h5-6,11,26H,7-10,12H2,1-4H3
InChIKeyJRAZPXKHUATYLF-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.62
Rot. Bonds4

About 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate (PubChem CID 90425575) has the molecular formula C20H26FNO6 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
PubChem CID90425575
Molecular FormulaC20H26FNO6
Molecular Weight395.43 g/mol
Exact Mass395.17
IUPAC Name1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
SMILESCc1cc(C(=O)COC(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C20H26FNO6/c1-13-11-14(5-6-15(13)21)16(23)12-27-17(24)20(26)7-9-22(10-8-20)18(25)28-19(2,3)4/h5-6,11,26H,7-10,12H2,1-4H3
InChIKeyJRAZPXKHUATYLF-UHFFFAOYSA-N
XLogP2.62
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 86730455
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate (CID 90425575) is 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate is Cc1cc(C(=O)COC(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1F.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate?
The InChIKey is JRAZPXKHUATYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO6/c1-13-11-14(5-6-15(13)21)16(23)12-27-17(24)20(26)7-9-22(10-8-20)18(25)28-19(2,3)4/h5-6,11,26H,7-10,12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate has a molecular weight of 395.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate is sourced from PubChem (CID 90425575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).