tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C24H35BrN2O7 — CID 126583389

About tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 126583389) has the molecular formula C24H35BrN2O7 and a molecular weight of 543.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• PubChem CID: 126583389
• Molecular Formula: C24H35BrN2O7
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.16
• IUPAC Name: tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• SMILES: COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c(Br)cc1O
• InChI: InChI=1S/C24H35BrN2O7/c1-24(2,3)34-23(30)26-8-11-33-21(15-26)22(29)27(17-6-7-17)14-16-12-20(19(28)13-18(16)25)32-10-5-9-31-4/h12-13,17,21,28H,5-11,14-15H2,1-4H3/t21-/m1/s1
• InChIKey: CJYSEJNDDUYJHU-OAQYLSRUSA-N
• XLogP: 3.70
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 126583389) is tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c(Br)cc1O.

What is the InChIKey of tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The InChIKey is CJYSEJNDDUYJHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H35BrN2O7/c1-24(2,3)34-23(30)26-8-11-33-21(15-26)22(29)27(17-6-7-17)14-16-12-20(19(28)13-18(16)25)32-10-5-9-31-4/h12-13,17,21,28H,5-11,14-15H2,1-4H3/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 543.46 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 126583389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).