tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H22F3NO4 — CID 11067330

IUPACtert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C([C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-8(14(15,16)17)10(19)9-7-21-13(5,6)18(9)11(20)22-12(2,3)4/h9-10,19H,1,7H2,2-6H3/t9-,10+/m0/s1
InChIKeyHSZWKOBFGSLGBT-VHSXEESVSA-N
MW325.33 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11067330) has the molecular formula C14H22F3NO4 and a molecular weight of 325.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11067330
Molecular FormulaC14H22F3NO4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Nametert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C([C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-8(14(15,16)17)10(19)9-7-21-13(5,6)18(9)11(20)22-12(2,3)4/h9-10,19H,1,7H2,2-6H3/t9-,10+/m0/s1
InChIKeyHSZWKOBFGSLGBT-VHSXEESVSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11067330) is tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C([C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HSZWKOBFGSLGBT-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22F3NO4/c1-8(14(15,16)17)10(19)9-7-21-13(5,6)18(9)11(20)22-12(2,3)4/h9-10,19H,1,7H2,2-6H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R)-1-hydroxy-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11067330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).