tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H32F3NO5 — CID 177063871

IUPACtert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(CCC(F)(F)F)c1ccc([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32F3NO5/c1-7-30-19(28)17(12-13-23(24,25)26)15-8-10-16(11-9-15)18-14-31-22(5,6)27(18)20(29)32-21(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3/t17?,18-/m1/s1
InChIKeyVMKKEWHWODJJJW-QRWMCTBCSA-N
MW459.51 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 177063871) has the molecular formula C23H32F3NO5 and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID177063871
Molecular FormulaC23H32F3NO5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Nametert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(CCC(F)(F)F)c1ccc([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H32F3NO5/c1-7-30-19(28)17(12-13-23(24,25)26)15-8-10-16(11-9-15)18-14-31-22(5,6)27(18)20(29)32-21(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3/t17?,18-/m1/s1
InChIKeyVMKKEWHWODJJJW-QRWMCTBCSA-N
XLogP5.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 177063871) is tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(CCC(F)(F)F)c1ccc([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VMKKEWHWODJJJW-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H32F3NO5/c1-7-30-19(28)17(12-13-23(24,25)26)15-8-10-16(11-9-15)18-14-31-22(5,6)27(18)20(29)32-21(2,3)4/h8-11,17-18H,7,12-14H2,1-6H3/t17?,18-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-(1-ethoxy-5,5,5-trifluoro-1-oxopentan-2-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 177063871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).