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

C21H28F3NO5 — CID 11048292

IUPACtert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(/C=C(/[C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)17(26)15(21(22,23)24)11-13-7-9-14(28-6)10-8-13/h7-11,16-17,26H,12H2,1-6H3/b15-11-/t16-,17+/m0/s1
InChIKeyJRJVOWGMFMLPGL-CZAONCGOSA-N
MW431.45 g/mol
LogP4.37
Rot. Bonds4

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

tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11048292) has the molecular formula C21H28F3NO5 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11048292
Molecular FormulaC21H28F3NO5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Nametert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(/C=C(/[C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)17(26)15(21(22,23)24)11-13-7-9-14(28-6)10-8-13/h7-11,16-17,26H,12H2,1-6H3/b15-11-/t16-,17+/m0/s1
InChIKeyJRJVOWGMFMLPGL-CZAONCGOSA-N
XLogP4.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11048292) is tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(/C=C(/[C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JRJVOWGMFMLPGL-CZAONCGOSA-N. The full InChI is InChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)17(26)15(21(22,23)24)11-13-7-9-14(28-6)10-8-13/h7-11,16-17,26H,12H2,1-6H3/b15-11-/t16-,17+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(Z,1R)-1-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11048292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).