4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate

C20H28N2O6 — CID 58495785

IUPAC4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCCOC1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c23-19(27-15-14-26-18-6-12-25-13-7-18)21-8-10-22(11-9-21)20(24)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2
InChIKeyCNLJIBFZWUPZEK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.27
Rot. Bonds6

About 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate (PubChem CID 58495785) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
PubChem CID58495785
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCCOC1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c23-19(27-15-14-26-18-6-12-25-13-7-18)21-8-10-22(11-9-21)20(24)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2
InChIKeyCNLJIBFZWUPZEK-UHFFFAOYSA-N
XLogP2.27
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
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-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 66990374
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
4-phenylmethoxyoxane
CID 66554133
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate (CID 58495785) is 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate is O=C(OCCOC1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate?
The InChIKey is CNLJIBFZWUPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c23-19(27-15-14-26-18-6-12-25-13-7-18)21-8-10-22(11-9-21)20(24)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2.
What are the key properties of 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58495785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).