tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate

C25H32N4O7 — CID 170651428

About tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate

tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate (PubChem CID 170651428) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate
• PubChem CID: 170651428
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate
• SMILES: CCOC(=O)[C@H](Cc1nc2c(-c3cnn(C(=O)OC(C)(C)C)c3)cccc2o1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32N4O7/c1-8-33-21(30)17(27-22(31)35-24(2,3)4)12-19-28-20-16(10-9-11-18(20)34-19)15-13-26-29(14-15)23(32)36-25(5,6)7/h9-11,13-14,17H,8,12H2,1-7H3,(H,27,31)/t17-/m0/s1
• InChIKey: PXHYNNVIRXALSQ-KRWDZBQOSA-N
• XLogP: 4.47
• TPSA: 134.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate (CID 170651428) is tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate is CCOC(=O)[C@H](Cc1nc2c(-c3cnn(C(=O)OC(C)(C)C)c3)cccc2o1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate?

The InChIKey is PXHYNNVIRXALSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-8-33-21(30)17(27-22(31)35-24(2,3)4)12-19-28-20-16(10-9-11-18(20)34-19)15-13-26-29(14-15)23(32)36-25(5,6)7/h9-11,13-14,17H,8,12H2,1-7H3,(H,27,31)/t17-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate?

tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 170651428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).