tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate

C16H26F3N3O6S — CID 175723641

IUPACtert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1cccn1CC1CN(C(=O)OC(C)(C)C)C(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H26N3O3.CHF3O3S/c1-14(2,3)21-13(19)18-11-12(20-15(18,4)5)10-17-9-7-8-16(17)6;2-1(3,4)8(5,6)7/h7-9,12H,10-11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZDXNQDOXZRQCHK-UHFFFAOYSA-M
MW445.46 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate

tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate (PubChem CID 175723641) has the molecular formula C16H26F3N3O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate
PubChem CID175723641
Molecular FormulaC16H26F3N3O6S
Molecular Weight445.46 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1cccn1CC1CN(C(=O)OC(C)(C)C)C(C)(C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H26N3O3.CHF3O3S/c1-14(2,3)21-13(19)18-11-12(20-15(18,4)5)10-17-9-7-8-16(17)6;2-1(3,4)8(5,6)7/h7-9,12H,10-11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZDXNQDOXZRQCHK-UHFFFAOYSA-M
XLogP1.74
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 178184683
tert-butyl (5R)-5-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10834634
tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 178184684
tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 121342651
tert-butyl (2S)-2-methyl-4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonate
CID 126507794
tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 121338906
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate (CID 175723641) is tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate is C[n+]1cccn1CC1CN(C(=O)OC(C)(C)C)C(C)(C)O1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate?
The InChIKey is ZDXNQDOXZRQCHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26N3O3.CHF3O3S/c1-14(2,3)21-13(19)18-11-12(20-15(18,4)5)10-17-9-7-8-16(17)6;2-1(3,4)8(5,6)7/h7-9,12H,10-11H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate?
tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate has a molecular weight of 445.46 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 175723641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).