1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride

C78H105ClN6O20 — CID 160828697

IUPAC1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride
SMILESCOC(=O)C1CCC(C)NC1.COC(=O)[C@@H]1CC[C@@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1CC[C@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)c1ccc(C)nc1.C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/2C16H21NO4.2C15H19NO4.C8H15NO2.C8H9NO2.ClH/c2*1-12-8-9-14(15(18)20-2)10-17(12)16(19)21-11-13-6-4-3-5-7-13;2*1-11-7-8-13(14(17)18)9-16(11)15(19)20-10-12-5-3-2-4-6-12;2*1-6-3-4-7(5-9-6)8(10)11-2;/h2*3-7,12,14H,8-11H2,1-2H3;2*2-6,11,13H,7-10H2,1H3,(H,17,18);6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;1H/t12-,14+;12-,14-;11-,13+;11-,13-;;;/m0101.../s1
InChIKeyWERUNOIFAUUPGZ-WVBBIKBTSA-N
MW1482.17 g/mol
LogP12.36
Rot. Bonds14

About 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride

1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride (PubChem CID 160828697) has the molecular formula C78H105ClN6O20 and a molecular weight of 1482.17 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride
PubChem CID160828697
Molecular FormulaC78H105ClN6O20
Molecular Weight1482.17 g/mol
Exact Mass1480.71
IUPAC Name1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride
SMILESCOC(=O)C1CCC(C)NC1.COC(=O)[C@@H]1CC[C@@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1CC[C@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)c1ccc(C)nc1.C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.Cl
InChIInChI=1S/2C16H21NO4.2C15H19NO4.C8H15NO2.C8H9NO2.ClH/c2*1-12-8-9-14(15(18)20-2)10-17(12)16(19)21-11-13-6-4-3-5-7-13;2*1-11-7-8-13(14(17)18)9-16(11)15(19)20-10-12-5-3-2-4-6-12;2*1-6-3-4-7(5-9-6)8(10)11-2;/h2*3-7,12,14H,8-11H2,1-2H3;2*2-6,11,13H,7-10H2,1H3,(H,17,18);6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;1H/t12-,14+;12-,14-;11-,13+;11-,13-;;;/m0101.../s1
InChIKeyWERUNOIFAUUPGZ-WVBBIKBTSA-N
XLogP12.36
TPSA322.88 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.17
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride (CID 160828697) is 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride is COC(=O)C1CCC(C)NC1.COC(=O)[C@@H]1CC[C@@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)[C@@H]1CC[C@H](C)N(C(=O)OCc2ccccc2)C1.COC(=O)c1ccc(C)nc1.C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.Cl.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WERUNOIFAUUPGZ-WVBBIKBTSA-N. The full InChI is InChI=1S/2C16H21NO4.2C15H19NO4.C8H15NO2.C8H9NO2.ClH/c2*1-12-8-9-14(15(18)20-2)10-17(12)16(19)21-11-13-6-4-3-5-7-13;2*1-11-7-8-13(14(17)18)9-16(11)15(19)20-10-12-5-3-2-4-6-12;2*1-6-3-4-7(5-9-6)8(10)11-2;/h2*3-7,12,14H,8-11H2,1-2H3;2*2-6,11,13H,7-10H2,1H3,(H,17,18);6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;1H/t12-,14+;12-,14-;11-,13+;11-,13-;;;/m0101.../s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride?
1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride has a molecular weight of 1482.17 g/mol, XLogP of 12.36, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 160828697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).