tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid

C21H31F3N6O6 — CID 175877396

IUPACtert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C2CCON2)n1.Cn1ccc(C2CCON2C(=O)OC(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C7H11N3O.C2HF3O2/c1-12(2,3)18-11(16)15-10(6-8-17-15)9-5-7-14(4)13-9;1-10-4-2-6(8-10)7-3-5-11-9-7;3-2(4,5)1(6)7/h5,7,10H,6,8H2,1-4H3;2,4,7,9H,3,5H2,1H3;(H,6,7)
InChIKeyUXVQUZOMIKFXFR-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid

tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid (PubChem CID 175877396) has the molecular formula C21H31F3N6O6 and a molecular weight of 520.51 g/mol. Its IUPAC name is tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid
PubChem CID175877396
Molecular FormulaC21H31F3N6O6
Molecular Weight520.51 g/mol
Exact Mass520.23
IUPAC Nametert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C2CCON2)n1.Cn1ccc(C2CCON2C(=O)OC(C)(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C7H11N3O.C2HF3O2/c1-12(2,3)18-11(16)15-10(6-8-17-15)9-5-7-14(4)13-9;1-10-4-2-6(8-10)7-3-5-11-9-7;3-2(4,5)1(6)7/h5,7,10H,6,8H2,1-4H3;2,4,7,9H,3,5H2,1H3;(H,6,7)
InChIKeyUXVQUZOMIKFXFR-UHFFFAOYSA-N
XLogP3.05
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid (CID 175877396) is tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid is Cn1ccc(C2CCON2)n1.Cn1ccc(C2CCON2C(=O)OC(C)(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid?
The InChIKey is UXVQUZOMIKFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.C7H11N3O.C2HF3O2/c1-12(2,3)18-11(16)15-10(6-8-17-15)9-5-7-14(4)13-9;1-10-4-2-6(8-10)7-3-5-11-9-7;3-2(4,5)1(6)7/h5,7,10H,6,8H2,1-4H3;2,4,7,9H,3,5H2,1H3;(H,6,7).
What are the key properties of tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid?
tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).