tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate

C18H25F3N2O4 — CID 59173205

IUPACtert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCOc2ccc(C(F)(F)F)cn2)COC1(C)C
InChIInChI=1S/C18H25F3N2O4/c1-16(2,3)27-15(24)23-13(11-26-17(23,4)5)8-9-25-14-7-6-12(10-22-14)18(19,20)21/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyIGJRELKQWAEMTA-ZDUSSCGKSA-N
MW390.40 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59173205) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID59173205
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCOc2ccc(C(F)(F)F)cn2)COC1(C)C
InChIInChI=1S/C18H25F3N2O4/c1-16(2,3)27-15(24)23-13(11-26-17(23,4)5)8-9-25-14-7-6-12(10-22-14)18(19,20)21/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyIGJRELKQWAEMTA-ZDUSSCGKSA-N
XLogP4.24
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate (CID 59173205) is tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCOc2ccc(C(F)(F)F)cn2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is IGJRELKQWAEMTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-16(2,3)27-15(24)23-13(11-26-17(23,4)5)8-9-25-14-7-6-12(10-22-14)18(19,20)21/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59173205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).