tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate

C22H24BrCl2NO4 — CID 90341891

About tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate

tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate (PubChem CID 90341891) has the molecular formula C22H24BrCl2NO4 and a molecular weight of 517.25 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate
• PubChem CID: 90341891
• Molecular Formula: C22H24BrCl2NO4
• Molecular Weight: 517.25 g/mol
• Exact Mass: 515.03
• IUPAC Name: tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)CC(Br)C(=O)N[C@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H24BrCl2NO4/c1-22(2,3)30-18(27)12-17(23)21(29)26-19(13-7-9-15(24)10-8-13)20(28)14-5-4-6-16(25)11-14/h4-11,17,19-20,28H,12H2,1-3H3,(H,26,29)/t17?,19-,20-/m1/s1
• InChIKey: UHGFRLMKJLNRHZ-IPNZSQQUSA-N
• XLogP: 5.38
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.25
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate (CID 90341891) is tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(Br)C(=O)N[C@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1.

What is the InChIKey of tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate?

The InChIKey is UHGFRLMKJLNRHZ-IPNZSQQUSA-N. The full InChI is InChI=1S/C22H24BrCl2NO4/c1-22(2,3)30-18(27)12-17(23)21(29)26-19(13-7-9-15(24)10-8-13)20(28)14-5-4-6-16(25)11-14/h4-11,17,19-20,28H,12H2,1-3H3,(H,26,29)/t17?,19-,20-/m1/s1.

What are the key properties of tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate?

tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate has a molecular weight of 517.25 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 90341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).