tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate

C29H35N3O3 — CID 58631270

About tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate

tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate (PubChem CID 58631270) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate
• PubChem CID: 58631270
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate
• SMILES: C[C@@H](Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C29H35N3O3/c1-20(18-21-13-15-23(16-14-21)28(34)35-29(2,3)4)27(33)32-17-9-8-12-25(32)26-30-19-24(31-26)22-10-6-5-7-11-22/h5-7,10-11,13-16,19-20,25H,8-9,12,17-18H2,1-4H3,(H,30,31)/t20-,25-/m0/s1
• InChIKey: CDXDCANAXCYSIT-CPJSRVTESA-N
• XLogP: 5.96
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate?

The IUPAC name of tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate (CID 58631270) is tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate.

What is the SMILES notation for tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate?

The canonical SMILES for tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate is C[C@@H](Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate?

The InChIKey is CDXDCANAXCYSIT-CPJSRVTESA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20(18-21-13-15-23(16-14-21)28(34)35-29(2,3)4)27(33)32-17-9-8-12-25(32)26-30-19-24(31-26)22-10-6-5-7-11-22/h5-7,10-11,13-16,19-20,25H,8-9,12,17-18H2,1-4H3,(H,30,31)/t20-,25-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate?

tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate has a molecular weight of 473.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-methyl-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoate is sourced from PubChem (CID 58631270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).