tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C29H35N3O15 — CID 176916959

About tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 176916959) has the molecular formula C29H35N3O15 and a molecular weight of 665.61 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 176916959
• Molecular Formula: C29H35N3O15
• Molecular Weight: 665.61 g/mol
• Exact Mass: 665.21
• IUPAC Name: tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: CNC(=O)OC(C)(C)C.COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])O1
• InChI: InChI=1S/C23H22N2O13.C6H13NO2/c1-13(26)35-17-10-20(22(27)33-2)38-21(11-17)37-19-8-3-14(9-18(19)25(31)32)12-34-23(28)36-16-6-4-15(5-7-16)24(29)30;1-6(2,3)9-5(8)7-4/h3-9,17,20-21H,10-12H2,1-2H3;1-4H3,(H,7,8)
• InChIKey: MXHQMOJEAZFAFB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 231.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 176916959) is tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is CNC(=O)OC(C)(C)C.COC(=O)C1CC(OC(C)=O)CC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])O1.

What is the InChIKey of tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is MXHQMOJEAZFAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O13.C6H13NO2/c1-13(26)35-17-10-20(22(27)33-2)38-21(11-17)37-19-8-3-14(9-18(19)25(31)32)12-34-23(28)36-16-6-4-15(5-7-16)24(29)30;1-6(2,3)9-5(8)7-4/h3-9,17,20-21H,10-12H2,1-2H3;1-4H3,(H,7,8).

What are the key properties of tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?

tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 665.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 176916959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).