1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C31H47NO5 — CID 177418053

About 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 177418053) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• PubChem CID: 177418053
• Molecular Formula: C31H47NO5
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.35
• IUPAC Name: 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H47NO5/c1-19(2)23-15-10-20(3)18-25(23)36-28(34)26-24(33)16-17-32(29(35)37-31(7,8)9)27(26)21-11-13-22(14-12-21)30(4,5)6/h11-14,19-20,23,25,27,33H,10,15-18H2,1-9H3/t20-,23+,25-,27-/m1/s1
• InChIKey: AVHLPSAIUZNYSS-MBHFTIIHSA-N
• XLogP: 7.48
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 177418053) is 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The InChIKey is AVHLPSAIUZNYSS-MBHFTIIHSA-N. The full InChI is InChI=1S/C31H47NO5/c1-19(2)23-15-10-20(3)18-25(23)36-28(34)26-24(33)16-17-32(29(35)37-31(7,8)9)27(26)21-11-13-22(14-12-21)30(4,5)6/h11-14,19-20,23,25,27,33H,10,15-18H2,1-9H3/t20-,23+,25-,27-/m1/s1.

What are the key properties of 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 513.72 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-6-(4-tert-butylphenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 177418053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).