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

C16H19NO5 — CID 90283225

IUPAC1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-7-8-14(10-18)17(9-13)16(20)22-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3
InChIKeyKKAPXUHIRQHHDW-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.78
Rot. Bonds4

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

1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate (PubChem CID 90283225) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
PubChem CID90283225
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-21-15(19)13-7-8-14(10-18)17(9-13)16(20)22-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3
InChIKeyKKAPXUHIRQHHDW-UHFFFAOYSA-N
XLogP1.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
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
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate (CID 90283225) is 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate is COC(=O)C1CCC(C=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate?
The InChIKey is KKAPXUHIRQHHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)13-7-8-14(10-18)17(9-13)16(20)22-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 90283225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).