tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H33ClN2O9 — CID 171765962

About tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171765962) has the molecular formula C22H33ClN2O9 and a molecular weight of 504.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 171765962
• Molecular Formula: C22H33ClN2O9
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.19
• IUPAC Name: tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCOCCOCCOc1cc(Cl)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33ClN2O9/c1-21(2,3)33-19(26)24(20(27)34-22(4,5)6)7-8-30-9-10-31-11-12-32-18-14-16(23)13-17(15-18)25(28)29/h13-15H,7-12H2,1-6H3
• InChIKey: MAONUNHGQOEKRY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 126.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171765962) is tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCOCCOCCOc1cc(Cl)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is MAONUNHGQOEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O9/c1-21(2,3)33-19(26)24(20(27)34-22(4,5)6)7-8-30-9-10-31-11-12-32-18-14-16(23)13-17(15-18)25(28)29/h13-15H,7-12H2,1-6H3.

What are the key properties of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 504.96 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171765962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).