tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate

C19H26F3NO4 — CID 58035707

IUPACtert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(OCc2ccccc2)C(F)(F)F)COC1(C)C
InChIInChI=1S/C19H26F3NO4/c1-17(2,3)27-16(24)23-14(12-26-18(23,4)5)15(19(20,21)22)25-11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15?/m0/s1
InChIKeyWWORMWJUKUAAGA-MLCCFXAWSA-N
MW389.41 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58035707) has the molecular formula C19H26F3NO4 and a molecular weight of 389.41 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58035707
Molecular FormulaC19H26F3NO4
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(OCc2ccccc2)C(F)(F)F)COC1(C)C
InChIInChI=1S/C19H26F3NO4/c1-17(2,3)27-16(24)23-14(12-26-18(23,4)5)15(19(20,21)22)25-11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15?/m0/s1
InChIKeyWWORMWJUKUAAGA-MLCCFXAWSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate (CID 58035707) is tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(OCc2ccccc2)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is WWORMWJUKUAAGA-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H26F3NO4/c1-17(2,3)27-16(24)23-14(12-26-18(23,4)5)15(19(20,21)22)25-11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58035707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).