[3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

C22H31ClN4O7 — CID 66603792

About [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

[3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (PubChem CID 66603792) has the molecular formula C22H31ClN4O7 and a molecular weight of 498.96 g/mol. Its IUPAC name is [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.

Molecular Properties

• Compound Name: [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• PubChem CID: 66603792
• Molecular Formula: C22H31ClN4O7
• Molecular Weight: 498.96 g/mol
• Exact Mass: 498.19
• IUPAC Name: [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
• SMILES: CCC(CCl)NC(=O)Oc1cccc(NC(=O)OC)c1.COC(=O)Nc1cc(C(C)(C)C)on1
• InChI: InChI=1S/C13H17ClN2O4.C9H14N2O3/c1-3-9(8-14)15-13(18)20-11-6-4-5-10(7-11)16-12(17)19-2;1-9(2,3)6-5-7(11-14-6)10-8(12)13-4/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17);5H,1-4H3,(H,10,11,12)
• InChIKey: KIABMGRUQIQOBC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 141.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The IUPAC name of [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (CID 66603792) is [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.

What is the SMILES notation for [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The canonical SMILES for [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is CCC(CCl)NC(=O)Oc1cccc(NC(=O)OC)c1.COC(=O)Nc1cc(C(C)(C)C)on1.

What is the InChIKey of [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

The InChIKey is KIABMGRUQIQOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4.C9H14N2O3/c1-3-9(8-14)15-13(18)20-11-6-4-5-10(7-11)16-12(17)19-2;1-9(2,3)6-5-7(11-14-6)10-8(12)13-4/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17);5H,1-4H3,(H,10,11,12).

What are the key properties of [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?

[3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate has a molecular weight of 498.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methoxycarbonylamino)phenyl] N-(1-chlorobutan-2-yl)carbamate;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 66603792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).