tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate

C11H13F6NO4 — CID 14889135

IUPACtert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C11H13F6NO4/c1-8(2,3)21-6(19)4-5-7(20)22-9(18-5,10(12,13)14)11(15,16)17/h5,18H,4H2,1-3H3/t5-/m0/s1
InChIKeyJUCMVFYHXMGYRU-YFKPBYRVSA-N
MW337.22 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate

tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate (PubChem CID 14889135) has the molecular formula C11H13F6NO4 and a molecular weight of 337.22 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
PubChem CID14889135
Molecular FormulaC11H13F6NO4
Molecular Weight337.22 g/mol
Exact Mass337.07
IUPAC Nametert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C11H13F6NO4/c1-8(2,3)21-6(19)4-5-7(20)22-9(18-5,10(12,13)14)11(15,16)17/h5,18H,4H2,1-3H3/t5-/m0/s1
InChIKeyJUCMVFYHXMGYRU-YFKPBYRVSA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate (CID 14889135) is tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The InChIKey is JUCMVFYHXMGYRU-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H13F6NO4/c1-8(2,3)21-6(19)4-5-7(20)22-9(18-5,10(12,13)14)11(15,16)17/h5,18H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate has a molecular weight of 337.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 14889135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).