tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate

C18H21F3N2O3 — CID 68714989

IUPACtert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C#Cc2cccc(C(F)(F)F)n2)COC1(C)C
InChIInChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(24)23-13(11-25-17(23,4)5)10-9-12-7-6-8-14(22-12)18(19,20)21/h6-8,13H,11H2,1-5H3
InChIKeyCSDSDTSZBFUEAU-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.82
Rot. Bonds

About tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 68714989) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate
PubChem CID68714989
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C#Cc2cccc(C(F)(F)F)n2)COC1(C)C
InChIInChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(24)23-13(11-25-17(23,4)5)10-9-12-7-6-8-14(22-12)18(19,20)21/h6-8,13H,11H2,1-5H3
InChIKeyCSDSDTSZBFUEAU-UHFFFAOYSA-N
XLogP3.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102489137
tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
CID 14933960
1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate
CID 167488462
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900
tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537798
tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 24828330
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate (CID 68714989) is tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C#Cc2cccc(C(F)(F)F)n2)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is CSDSDTSZBFUEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-16(2,3)26-15(24)23-13(11-25-17(23,4)5)10-9-12-7-6-8-14(22-12)18(19,20)21/h6-8,13H,11H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68714989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).