1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate

C16H21NO4 — CID 135393323

IUPAC1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C16H21NO4/c1-12-10-14(15(18)20-2)8-9-17(12)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14?/m1/s1
InChIKeyAVJWMDCTKNYGAV-PUODRLBUSA-N
MW291.35 g/mol
LogP2.60
Rot. Bonds3

About 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 135393323) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
PubChem CID135393323
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C16H21NO4/c1-12-10-14(15(18)20-2)8-9-17(12)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14?/m1/s1
InChIKeyAVJWMDCTKNYGAV-PUODRLBUSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate (CID 135393323) is 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OCc2ccccc2)[C@H](C)C1.
What is the InChIKey of 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is AVJWMDCTKNYGAV-PUODRLBUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-10-14(15(18)20-2)8-9-17(12)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14?/m1/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 135393323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).