tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate

C27H31N3O7 — CID 174390176

About tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate

tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate (PubChem CID 174390176) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
• PubChem CID: 174390176
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Oc2ccc3cccc(NC(=O)OC(C)(C)C)c3c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H31N3O7/c1-26(2,3)36-24(31)28-21-10-8-9-17-11-12-18(15-20(17)21)35-19-13-14-22(30(33)34)23(16-19)29(7)25(32)37-27(4,5)6/h8-16H,1-7H3,(H,28,31)
• InChIKey: VMFCTWJEQIEBAB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate (CID 174390176) is tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2ccc3cccc(NC(=O)OC(C)(C)C)c3c2)ccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate?

The InChIKey is VMFCTWJEQIEBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-26(2,3)36-24(31)28-21-10-8-9-17-11-12-18(15-20(17)21)35-19-13-14-22(30(33)34)23(16-19)29(7)25(32)37-27(4,5)6/h8-16H,1-7H3,(H,28,31).

What are the key properties of tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate?

tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate has a molecular weight of 509.56 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate is sourced from PubChem (CID 174390176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).