methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate

C16H23NO4 — CID 10957323

IUPACmethyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)CN[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-10-7-12(16(18)21-4)15(17-9-10)11-5-6-13(19-2)14(8-11)20-3/h5-6,8,10,12,15,17H,7,9H2,1-4H3/t10-,12+,15+/m0/s1
InChIKeyYCEPFCSHYPRMMT-JVLSTEMRSA-N
MW293.36 g/mol
LogP2.16
Rot. Bonds4

About methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate

methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate (PubChem CID 10957323) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
PubChem CID10957323
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)CN[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-10-7-12(16(18)21-4)15(17-9-10)11-5-6-13(19-2)14(8-11)20-3/h5-6,8,10,12,15,17H,7,9H2,1-4H3/t10-,12+,15+/m0/s1
InChIKeyYCEPFCSHYPRMMT-JVLSTEMRSA-N
XLogP2.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 71491001
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl 2-(4-hydroxyphenyl)piperidine-3-carboxylate
CID 105496106
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
methyl 2-ethyl-5-methylpiperidine-3-carboxylate
CID 83915219
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate (CID 10957323) is methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate is COC(=O)[C@@H]1C[C@H](C)CN[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate?
The InChIKey is YCEPFCSHYPRMMT-JVLSTEMRSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-12(16(18)21-4)15(17-9-10)11-5-6-13(19-2)14(8-11)20-3/h5-6,8,10,12,15,17H,7,9H2,1-4H3/t10-,12+,15+/m0/s1.
What are the key properties of methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate?
methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10957323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).