methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate

C14H17F3N2O5 — CID 86729606

IUPACmethyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(21)18-8-6-7(14(15,16)17)10(22-4)19-9(8)11(20)23-5/h6H,1-5H3,(H,18,21)
InChIKeyBXXOFRLUFYDGTC-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.24
Rot. Bonds3

About methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 86729606) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID86729606
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Namemethyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(21)18-8-6-7(14(15,16)17)10(22-4)19-9(8)11(20)23-5/h6H,1-5H3,(H,18,21)
InChIKeyBXXOFRLUFYDGTC-UHFFFAOYSA-N
XLogP3.24
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate (CID 86729606) is methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(OC)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is BXXOFRLUFYDGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(21)18-8-6-7(14(15,16)17)10(22-4)19-9(8)11(20)23-5/h6H,1-5H3,(H,18,21).
What are the key properties of methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 350.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 86729606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).