methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate

C14H19BrN2O5 — CID 178129810

IUPACmethyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate
SMILESCOC(=O)c1cc(Br)cc(=O)n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrN2O5/c1-14(2,3)22-13(20)16-5-6-17-10(12(19)21-4)7-9(15)8-11(17)18/h7-8H,5-6H2,1-4H3,(H,16,20)
InChIKeyXGQHPJVGQWVIMB-UHFFFAOYSA-N
MW375.22 g/mol
LogP1.92
Rot. Bonds4

About methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate

methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate (PubChem CID 178129810) has the molecular formula C14H19BrN2O5 and a molecular weight of 375.22 g/mol. Its IUPAC name is methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate
PubChem CID178129810
Molecular FormulaC14H19BrN2O5
Molecular Weight375.22 g/mol
Exact Mass374.05
IUPAC Namemethyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate
SMILESCOC(=O)c1cc(Br)cc(=O)n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrN2O5/c1-14(2,3)22-13(20)16-5-6-17-10(12(19)21-4)7-9(15)8-11(17)18/h7-8H,5-6H2,1-4H3,(H,16,20)
InChIKeyXGQHPJVGQWVIMB-UHFFFAOYSA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate?
The IUPAC name of methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate (CID 178129810) is methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate is COC(=O)c1cc(Br)cc(=O)n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate?
The InChIKey is XGQHPJVGQWVIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5/c1-14(2,3)22-13(20)16-5-6-17-10(12(19)21-4)7-9(15)8-11(17)18/h7-8H,5-6H2,1-4H3,(H,16,20).
What are the key properties of methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate?
methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate has a molecular weight of 375.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxopyridine-2-carboxylate is sourced from PubChem (CID 178129810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).