[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate

C26H31N3O8 — CID 137441909

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate (PubChem CID 137441909) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
• PubChem CID: 137441909
• Molecular Formula: C26H31N3O8
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
• SMILES: CC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccccc2)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C26H31N3O8/c1-26(2,3)37-25(32)27-19-11-14-21(28-24(31)35-16-17-7-5-4-6-8-17)22(15-19)36-23(30)18-9-12-20(13-10-18)29(33)34/h4-10,12-13,19,21-22H,11,14-16H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: VEFAEUGGKKPQSM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?

The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate (CID 137441909) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate.

What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?

The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate is CC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccccc2)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?

The InChIKey is VEFAEUGGKKPQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-26(2,3)37-25(32)27-19-11-14-21(28-24(31)35-16-17-7-5-4-6-8-17)22(15-19)36-23(30)18-9-12-20(13-10-18)29(33)34/h4-10,12-13,19,21-22H,11,14-16H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate?

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate has a molecular weight of 513.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 137441909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).