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

C25H31NO6 — CID 160819971

IUPAC1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1cc(CCOC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C25H31NO6/c1-18-22(29-2)15-20(16-23(18)30-3)12-14-31-24(27)21-11-7-8-13-26(21)25(28)32-17-19-9-5-4-6-10-19/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3/t21-/m0/s1
InChIKeyWPNMADVOSRDRHW-NRFANRHFSA-N
MW441.52 g/mol
LogP4.29
Rot. Bonds8

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

1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate (PubChem CID 160819971) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
PubChem CID160819971
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1cc(CCOC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C25H31NO6/c1-18-22(29-2)15-20(16-23(18)30-3)12-14-31-24(27)21-11-7-8-13-26(21)25(28)32-17-19-9-5-4-6-10-19/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3/t21-/m0/s1
InChIKeyWPNMADVOSRDRHW-NRFANRHFSA-N
XLogP4.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819970
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate (CID 160819971) is 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate is COc1cc(CCOC(=O)[C@@H]2CCCCN2C(=O)OCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate?
The InChIKey is WPNMADVOSRDRHW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31NO6/c1-18-22(29-2)15-20(16-23(18)30-3)12-14-31-24(27)21-11-7-8-13-26(21)25(28)32-17-19-9-5-4-6-10-19/h4-6,9-10,15-16,21H,7-8,11-14,17H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.29, 8 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-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 160819971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).