tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate

C20H25BrF2N2O4 — CID 90253331

About tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate (PubChem CID 90253331) has the molecular formula C20H25BrF2N2O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate
• PubChem CID: 90253331
• Molecular Formula: C20H25BrF2N2O4
• Molecular Weight: 475.33 g/mol
• Exact Mass: 474.10
• IUPAC Name: tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate
• SMILES: Cc1noc(C)c1[C@H](O)C[C@](C)(NC(=O)OC(C)(C)C)c1cc(Br)c(F)cc1F
• InChI: InChI=1S/C20H25BrF2N2O4/c1-10-17(11(2)29-25-10)16(26)9-20(6,24-18(27)28-19(3,4)5)12-7-13(21)15(23)8-14(12)22/h7-8,16,26H,9H2,1-6H3,(H,24,27)/t16-,20+/m1/s1
• InChIKey: GJKXPFZERBKNSF-UZLBHIALSA-N
• XLogP: 5.20
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.33
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate (CID 90253331) is tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate is Cc1noc(C)c1[C@H](O)C[C@](C)(NC(=O)OC(C)(C)C)c1cc(Br)c(F)cc1F.

What is the InChIKey of tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate?

The InChIKey is GJKXPFZERBKNSF-UZLBHIALSA-N. The full InChI is InChI=1S/C20H25BrF2N2O4/c1-10-17(11(2)29-25-10)16(26)9-20(6,24-18(27)28-19(3,4)5)12-7-13(21)15(23)8-14(12)22/h7-8,16,26H,9H2,1-6H3,(H,24,27)/t16-,20+/m1/s1.

What are the key properties of tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate?

tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate has a molecular weight of 475.33 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 90253331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).