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

C13H17BrN2O5 — CID 168977230

IUPACmethyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(OC)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O5/c1-13(2,3)21-12(18)15-7-6-8(19-4)10(14)16-9(7)11(17)20-5/h6H,1-5H3,(H,15,18)
InChIKeyXYGDVKUPERHDSS-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.99
Rot. Bonds3

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

methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 168977230) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
PubChem CID168977230
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Namemethyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(OC)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O5/c1-13(2,3)21-12(18)15-7-6-8(19-4)10(14)16-9(7)11(17)20-5/h6H,1-5H3,(H,15,18)
InChIKeyXYGDVKUPERHDSS-UHFFFAOYSA-N
XLogP2.99
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 143931883
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 168977230) is methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is COC(=O)c1nc(Br)c(OC)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The InChIKey is XYGDVKUPERHDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-13(2,3)21-12(18)15-7-6-8(19-4)10(14)16-9(7)11(17)20-5/h6H,1-5H3,(H,15,18).
What are the key properties of methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 361.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 168977230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).