tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate

C24H32BrClN2O7 — CID 146247992

About tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate (PubChem CID 146247992) has the molecular formula C24H32BrClN2O7 and a molecular weight of 575.88 g/mol. Its IUPAC name is tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate
• PubChem CID: 146247992
• Molecular Formula: C24H32BrClN2O7
• Molecular Weight: 575.88 g/mol
• Exact Mass: 574.11
• IUPAC Name: tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate
• SMILES: CCC(=O)OC(=O)CCC(C=O)Oc1cc(Br)c(Cl)cc1N(C)CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H32BrClN2O7/c1-6-21(30)34-22(31)8-7-16(14-29)33-20-9-17(25)18(26)10-19(20)27(5)11-15-12-28(13-15)23(32)35-24(2,3)4/h9-10,14-16H,6-8,11-13H2,1-5H3
• InChIKey: OIOJNNGPKZJHSP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate (CID 146247992) is tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate is CCC(=O)OC(=O)CCC(C=O)Oc1cc(Br)c(Cl)cc1N(C)CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate?

The InChIKey is OIOJNNGPKZJHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrClN2O7/c1-6-21(30)34-22(31)8-7-16(14-29)33-20-9-17(25)18(26)10-19(20)27(5)11-15-12-28(13-15)23(32)35-24(2,3)4/h9-10,14-16H,6-8,11-13H2,1-5H3.

What are the key properties of tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate has a molecular weight of 575.88 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-bromo-5-chloro-2-(1,5-dioxo-5-propanoyloxypentan-2-yl)oxy-N-methylanilino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146247992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).