tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate

C14H21F6NO3 — CID 58737585

IUPACtert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C14H21F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h8-9H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyGGSXCAPBHGDONN-QMMMGPOBSA-N
MW365.31 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58737585) has the molecular formula C14H21F6NO3 and a molecular weight of 365.31 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58737585
Molecular FormulaC14H21F6NO3
Molecular Weight365.31 g/mol
Exact Mass365.14
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C14H21F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h8-9H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyGGSXCAPBHGDONN-QMMMGPOBSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate (CID 58737585) is tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC(C(F)(F)F)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is GGSXCAPBHGDONN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H21F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h8-9H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58737585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).