tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

C23H40F3NO5 — CID 22848271

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC([C@@H](CO)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H40F3NO5/c1-14(23(24,25)26)16(13-28)18(29)19-17(12-15-10-8-7-9-11-15)27(22(5,6)31-19)20(30)32-21(2,3)4/h14-19,28-29H,7-13H2,1-6H3/t14?,16-,17+,18+,19-/m1/s1
InChIKeyLSOARVVMROAECN-IUKYQOHCSA-N
MW467.57 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 22848271) has the molecular formula C23H40F3NO5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
PubChem CID22848271
Molecular FormulaC23H40F3NO5
Molecular Weight467.57 g/mol
Exact Mass467.29
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC([C@@H](CO)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H40F3NO5/c1-14(23(24,25)26)16(13-28)18(29)19-17(12-15-10-8-7-9-11-15)27(22(5,6)31-19)20(30)32-21(2,3)4/h14-19,28-29H,7-13H2,1-6H3/t14?,16-,17+,18+,19-/m1/s1
InChIKeyLSOARVVMROAECN-IUKYQOHCSA-N
XLogP4.87
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (CID 22848271) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is CC([C@@H](CO)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)C(F)(F)F.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LSOARVVMROAECN-IUKYQOHCSA-N. The full InChI is InChI=1S/C23H40F3NO5/c1-14(23(24,25)26)16(13-28)18(29)19-17(12-15-10-8-7-9-11-15)27(22(5,6)31-19)20(30)32-21(2,3)4/h14-19,28-29H,7-13H2,1-6H3/t14?,16-,17+,18+,19-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).