benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate

C26H41NO6 — CID 172576308

IUPACbenzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H41NO6/c1-25(2,3)33-23(28)14-10-5-4-6-11-19-31-21-26(30)15-17-27(18-16-26)24(29)32-20-22-12-8-7-9-13-22/h7-9,12-13,30H,4-6,10-11,14-21H2,1-3H3
InChIKeyKSTFFVIYCFYEMG-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.85
Rot. Bonds12

About benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate

benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate (PubChem CID 172576308) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
PubChem CID172576308
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Namebenzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H41NO6/c1-25(2,3)33-23(28)14-10-5-4-6-11-19-31-21-26(30)15-17-27(18-16-26)24(29)32-20-22-12-8-7-9-13-22/h7-9,12-13,30H,4-6,10-11,14-21H2,1-3H3
InChIKeyKSTFFVIYCFYEMG-UHFFFAOYSA-N
XLogP4.85
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167440013
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate
CID 172576280
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate (CID 172576308) is benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CCCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate?
The InChIKey is KSTFFVIYCFYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO6/c1-25(2,3)33-23(28)14-10-5-4-6-11-19-31-21-26(30)15-17-27(18-16-26)24(29)32-20-22-12-8-7-9-13-22/h7-9,12-13,30H,4-6,10-11,14-21H2,1-3H3.
What are the key properties of benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate?
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172576308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).