1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate

C17H23NO4 — CID 67044013

IUPAC1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
SMILESCCC1CCC(C(=O)OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-3-15-10-9-14(16(19)21-2)11-18(15)17(20)22-12-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyIETZARFDVQEFSD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.99
Rot. Bonds4

About 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate (PubChem CID 67044013) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
PubChem CID67044013
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
SMILESCCC1CCC(C(=O)OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-3-15-10-9-14(16(19)21-2)11-18(15)17(20)22-12-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyIETZARFDVQEFSD-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl (2S)-2-ethyl-5-nitropiperidine-1-carboxylate
CID 142090291
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
CID 67767224
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate (CID 67044013) is 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate is CCC1CCC(C(=O)OC)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate?
The InChIKey is IETZARFDVQEFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-15-10-9-14(16(19)21-2)11-18(15)17(20)22-12-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 67044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).