tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H42F3NO6 — CID 22848265

About tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848265) has the molecular formula C25H42F3NO6 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 22848265
• Molecular Formula: C25H42F3NO6
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.30
• IUPAC Name: tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H](C(O)C1CCCC[C@H]1C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(C)C(F)(F)F
• InChI: InChI=1S/C25H42F3NO6/c1-8-33-21(31)19(15(2)25(26,27)28)20(30)18-12-10-9-11-16(18)13-17-14-34-24(6,7)29(17)22(32)35-23(3,4)5/h15-20,30H,8-14H2,1-7H3/t15?,16-,17-,18?,19+,20?/m0/s1
• InChIKey: BHMASVWSNWMEJK-WMTGHGRKSA-N
• XLogP: 5.29
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848265) is tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@@H](C(O)C1CCCC[C@H]1C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(C)C(F)(F)F.

What is the InChIKey of tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is BHMASVWSNWMEJK-WMTGHGRKSA-N. The full InChI is InChI=1S/C25H42F3NO6/c1-8-33-21(31)19(15(2)25(26,27)28)20(30)18-12-10-9-11-16(18)13-17-14-34-24(6,7)29(17)22(32)35-23(3,4)5/h15-20,30H,8-14H2,1-7H3/t15?,16-,17-,18?,19+,20?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(1S)-2-[(2R)-2-ethoxycarbonyl-4,4,4-trifluoro-1-hydroxy-3-methylbutyl]cyclohexyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).