3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate

C16H21NO4 — CID 22078511

IUPAC3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCc2ccccc2)CCCNC1
InChIInChI=1S/C16H21NO4/c1-2-20-14(18)16(9-6-10-17-12-16)15(19)21-11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-12H2,1H3
InChIKeyBXOPMVZZJVJNKD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.66
Rot. Bonds5

About 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate

3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate (PubChem CID 22078511) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate.

Molecular Properties

Compound Name3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
PubChem CID22078511
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCc2ccccc2)CCCNC1
InChIInChI=1S/C16H21NO4/c1-2-20-14(18)16(9-6-10-17-12-16)15(19)21-11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-12H2,1H3
InChIKeyBXOPMVZZJVJNKD-UHFFFAOYSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
diethyl 2-benzylpiperidine-3,3-dicarboxylate
CID 21436196

Frequently Asked Questions

What is the IUPAC name of 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate?
The IUPAC name of 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate (CID 22078511) is 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate.
What is the SMILES notation for 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate?
The canonical SMILES for 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCc2ccccc2)CCCNC1.
What is the InChIKey of 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate?
The InChIKey is BXOPMVZZJVJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-20-14(18)16(9-6-10-17-12-16)15(19)21-11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-12H2,1H3.
What are the key properties of 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate?
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate is sourced from PubChem (CID 22078511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).