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

C12H16N2O4 — CID 2764194

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-6-5-8(7-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
InChIKeyKHMRKCRGUHPQLA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.22
Rot. Bonds2

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

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (PubChem CID 2764194) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
PubChem CID2764194
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-6-5-8(7-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
InChIKeyKHMRKCRGUHPQLA-UHFFFAOYSA-N
XLogP2.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (CID 2764194) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The InChIKey is KHMRKCRGUHPQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-6-5-8(7-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 2764194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).