tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

C29H27BrF2N2O4 — CID 66724031

About tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 66724031) has the molecular formula C29H27BrF2N2O4 and a molecular weight of 585.45 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 66724031
• Molecular Formula: C29H27BrF2N2O4
• Molecular Weight: 585.45 g/mol
• Exact Mass: 584.11
• IUPAC Name: tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@](O)(c2ccc(F)c(F)c2)[C@@H](c2onc(-c3cccc4ccccc34)c2Br)C1
• InChI: InChI=1S/C29H27BrF2N2O4/c1-28(2,3)37-27(35)34-14-13-29(36,18-11-12-22(31)23(32)15-18)21(16-34)26-24(30)25(33-38-26)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,21,36H,13-14,16H2,1-3H3/t21-,29+/m1/s1
• InChIKey: AMYOKCRXFGIRSR-PBBNMVCDSA-N
• XLogP: 7.15
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 66724031) is tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](O)(c2ccc(F)c(F)c2)[C@@H](c2onc(-c3cccc4ccccc34)c2Br)C1.

What is the InChIKey of tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

The InChIKey is AMYOKCRXFGIRSR-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H27BrF2N2O4/c1-28(2,3)37-27(35)34-14-13-29(36,18-11-12-22(31)23(32)15-18)21(16-34)26-24(30)25(33-38-26)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,21,36H,13-14,16H2,1-3H3/t21-,29+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate?

tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 585.45 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(4-bromo-3-naphthalen-1-yl-1,2-oxazol-5-yl)-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 66724031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).