tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C19H25BrClFN2O4 — CID 166608388

About tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608388) has the molecular formula C19H25BrClFN2O4 and a molecular weight of 479.77 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
• PubChem CID: 166608388
• Molecular Formula: C19H25BrClFN2O4
• Molecular Weight: 479.77 g/mol
• Exact Mass: 478.07
• IUPAC Name: tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1(c2cc(F)cc(Br)c2Cl)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C19H25BrClFN2O4/c1-17(2,3)27-15(25)23-19(12-7-11(22)8-13(20)14(12)21)9-24(10-19)16(26)28-18(4,5)6/h7-8H,9-10H2,1-6H3,(H,23,25)
• InChIKey: XRMBLAYVDVJYII-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608388) is tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2cc(F)cc(Br)c2Cl)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?

The InChIKey is XRMBLAYVDVJYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrClFN2O4/c1-17(2,3)27-15(25)23-19(12-7-11(22)8-13(20)14(12)21)9-24(10-19)16(26)28-18(4,5)6/h7-8H,9-10H2,1-6H3,(H,23,25).

What are the key properties of tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?

tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 479.77 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-bromo-2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).