tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate

C24H32N2O10 — CID 160670689

About tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 160670689) has the molecular formula C24H32N2O10 and a molecular weight of 508.52 g/mol. Its IUPAC name is tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 160670689
• Molecular Formula: C24H32N2O10
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.21
• IUPAC Name: tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)C2C(=O)OC(C)(C)OC2=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H32N2O10/c1-7-8-11-33-17-13-14(9-10-16(17)26(31)32)12-15(25-22(30)36-23(2,3)4)19(27)18-20(28)34-24(5,6)35-21(18)29/h9-10,13,15,18H,7-8,11-12H2,1-6H3,(H,25,30)
• InChIKey: RMWUQQDTQAGJOD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 160.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate (CID 160670689) is tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate is CCCCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)C2C(=O)OC(C)(C)OC2=O)ccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is RMWUQQDTQAGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O10/c1-7-8-11-33-17-13-14(9-10-16(17)26(31)32)12-15(25-22(30)36-23(2,3)4)19(27)18-20(28)34-24(5,6)35-21(18)29/h9-10,13,15,18H,7-8,11-12H2,1-6H3,(H,25,30).

What are the key properties of tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 508.52 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 160670689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).