tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C16H20F3NO3 — CID 58488251

IUPACtert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-10-22-9-13(20)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyXJESVDOLQJXTLY-ZDUSSCGKSA-N
MW331.33 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58488251) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58488251
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-10-22-9-13(20)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyXJESVDOLQJXTLY-ZDUSSCGKSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 2733696
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 11540938
4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087
4-Benzyl-3-methylsulfanyl-1,3-oxazolidin-2-one
CID 11992672
(R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone
CID 10966403
tert-butyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 21967723
(4S)-4-Benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
tert-butyl (2S)-2-[[(E)-8-(4-phenylphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145971565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 58488251) is tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1COC[C@@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is XJESVDOLQJXTLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-10-22-9-13(20)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58488251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).