1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate

C24H29NO6 — CID 160819970

IUPAC1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1cc(COC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(C)c1OC
InChIInChI=1S/C24H29NO6/c1-17-13-19(14-21(28-2)22(17)29-3)16-30-23(26)20-11-7-8-12-25(20)24(27)31-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,20H,7-8,11-12,15-16H2,1-3H3/t20-/m0/s1
InChIKeyWHTXEEHIWXKCFR-FQEVSTJZSA-N
MW427.50 g/mol
LogP4.25
Rot. Bonds7

About 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate (PubChem CID 160819970) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
PubChem CID160819970
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1cc(COC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(C)c1OC
InChIInChI=1S/C24H29NO6/c1-17-13-19(14-21(28-2)22(17)29-3)16-30-23(26)20-11-7-8-12-25(20)24(27)31-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,20H,7-8,11-12,15-16H2,1-3H3/t20-/m0/s1
InChIKeyWHTXEEHIWXKCFR-FQEVSTJZSA-N
XLogP4.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate (CID 160819970) is 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate is COc1cc(COC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(C)c1OC.
What is the InChIKey of 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate?
The InChIKey is WHTXEEHIWXKCFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29NO6/c1-17-13-19(14-21(28-2)22(17)29-3)16-30-23(26)20-11-7-8-12-25(20)24(27)31-15-18-9-5-4-6-10-18/h4-6,9-10,13-14,20H,7-8,11-12,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.25, 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-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 160819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).