tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate

C32H41N3O6 — CID 161247338

About tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate

tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate (PubChem CID 161247338) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
• PubChem CID: 161247338
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(C(=O)CCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C16H18N2O3.C16H23NO3/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-12-7-5-8-13(11-12)14(18)9-6-10-17-15(19)20-16(2,3)4/h4-9H,3,10-11H2,1-2H3;5,7-8,11H,6,9-10H2,1-4H3,(H,17,19)
• InChIKey: VAURTBCCNQTBAN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?

The IUPAC name of tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate (CID 161247338) is tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate.

What is the SMILES notation for tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?

The canonical SMILES for tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate is CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(C(=O)CCCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?

The InChIKey is VAURTBCCNQTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C16H23NO3/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-12-7-5-8-13(11-12)14(18)9-6-10-17-15(19)20-16(2,3)4/h4-9H,3,10-11H2,1-2H3;5,7-8,11H,6,9-10H2,1-4H3,(H,17,19).

What are the key properties of tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?

tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate has a molecular weight of 563.70 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 161247338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).