benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate

C25H39NO6 — CID 172575946

IUPACbenzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H39NO6/c1-24(2,3)32-22(27)13-9-4-5-10-18-30-20-25(29)14-16-26(17-15-25)23(28)31-19-21-11-7-6-8-12-21/h6-8,11-12,29H,4-5,9-10,13-20H2,1-3H3
InChIKeyIEQPBYMOZKDCJU-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.46
Rot. Bonds11

About benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate

benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate (PubChem CID 172575946) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
PubChem CID172575946
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Namebenzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H39NO6/c1-24(2,3)32-22(27)13-9-4-5-10-18-30-20-25(29)14-16-26(17-15-25)23(28)31-19-21-11-7-6-8-12-21/h6-8,11-12,29H,4-5,9-10,13-20H2,1-3H3
InChIKeyIEQPBYMOZKDCJU-UHFFFAOYSA-N
XLogP4.46
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.46
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-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
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-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate (CID 172575946) is benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CCCCCCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate?
The InChIKey is IEQPBYMOZKDCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6/c1-24(2,3)32-22(27)13-9-4-5-10-18-30-20-25(29)14-16-26(17-15-25)23(28)31-19-21-11-7-6-8-12-21/h6-8,11-12,29H,4-5,9-10,13-20H2,1-3H3.
What are the key properties of benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate?
benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172575946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).