tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate

C23H31N3O6 — CID 70512415

About tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate (PubChem CID 70512415) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate
• PubChem CID: 70512415
• Molecular Formula: C23H31N3O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.22
• IUPAC Name: tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ncc(C(=O)OC(C)(C)C)[nH]1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O6/c1-22(2,3)31-20(28)17-13-24-18(25-17)12-16(26-21(29)32-23(4,5)6)19(27)30-14-15-10-8-7-9-11-15/h7-11,13,16H,12,14H2,1-6H3,(H,24,25)(H,26,29)
• InChIKey: LYUQIRZMZLXHHT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate (CID 70512415) is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate is CC(C)(C)OC(=O)NC(Cc1ncc(C(=O)OC(C)(C)C)[nH]1)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate?

The InChIKey is LYUQIRZMZLXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-22(2,3)31-20(28)17-13-24-18(25-17)12-16(26-21(29)32-23(4,5)6)19(27)30-14-15-10-8-7-9-11-15/h7-11,13,16H,12,14H2,1-6H3,(H,24,25)(H,26,29).

What are the key properties of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate?

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 70512415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).