tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate

C10H16F3NO4 — CID 131227860

IUPACtert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1N(C(=O)OC(C)(C)C)COC1(O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-6-9(16,10(11,12)13)17-5-14(6)7(15)18-8(2,3)4/h6,16H,5H2,1-4H3/t6-,9?/m0/s1
InChIKeyUMFQGDQCLGAYOC-AADKRJSRSA-N
MW271.23 g/mol
LogP1.85
Rot. Bonds

About tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 131227860) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID131227860
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Nametert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1N(C(=O)OC(C)(C)C)COC1(O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-6-9(16,10(11,12)13)17-5-14(6)7(15)18-8(2,3)4/h6,16H,5H2,1-4H3/t6-,9?/m0/s1
InChIKeyUMFQGDQCLGAYOC-AADKRJSRSA-N
XLogP1.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 57272660
Tert-butyl 5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
CID 129987256
(S)-tert-butyl 2,2-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxazolidine-3-carboxylate
CID 10946477
Tert-butyl 2,2-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-oxazolidine-3-carboxylate
CID 66624809
tert-butyl 2,2-dimethyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidine-3-carboxylate
CID 66624810
(4S,5S)-5-Hydroxy-4-isopropyl-5-trifluoromethyl-1,3-oxazolidine-3-carboxylic acid t-butyl ester
CID 69537565
(4S,5S)-5-hydroxy-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylic acid
CID 69537569
Tert-butyl 5-hydroxy-4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
CID 77678041
2,2-Dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl)-oxazolidine-3-carboxylic acid tert-butyl ester
CID 102537961
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 124491595
tert-butyl (4R)-2,2-dimethyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 124491596
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 124491597

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (CID 131227860) is tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is C[C@@H]1N(C(=O)OC(C)(C)C)COC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is UMFQGDQCLGAYOC-AADKRJSRSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-6-9(16,10(11,12)13)17-5-14(6)7(15)18-8(2,3)4/h6,16H,5H2,1-4H3/t6-,9?/m0/s1.
What are the key properties of tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 271.23 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-hydroxy-4-methyl-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 131227860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).