1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate

C19H27NO6 — CID 67551008

IUPAC1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCCC(CC(OC)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-23-17(24-2)12-15-10-7-11-16(18(21)25-3)20(15)19(22)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3
InChIKeyVOSHMGARUITELT-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.73
Rot. Bonds7

About 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate (PubChem CID 67551008) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
PubChem CID67551008
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCCC(CC(OC)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-23-17(24-2)12-15-10-7-11-16(18(21)25-3)20(15)19(22)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3
InChIKeyVOSHMGARUITELT-UHFFFAOYSA-N
XLogP2.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 21363631
(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970330
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate (CID 67551008) is 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate is COC(=O)C1CCCC(CC(OC)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate?
The InChIKey is VOSHMGARUITELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-23-17(24-2)12-15-10-7-11-16(18(21)25-3)20(15)19(22)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67551008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).