tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate

C12H16BrNO3 — CID 176589847

IUPACtert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
SMILESCOc1ncc(CBr)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)9-5-8(6-13)7-14-10(9)16-4/h5,7H,6H2,1-4H3
InChIKeySOQMDCDMDDFJMK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate

tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate (PubChem CID 176589847) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
PubChem CID176589847
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
SMILESCOc1ncc(CBr)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)9-5-8(6-13)7-14-10(9)16-4/h5,7H,6H2,1-4H3
InChIKeySOQMDCDMDDFJMK-UHFFFAOYSA-N
XLogP2.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 170171990
tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
CID 146627364
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
amino 5-tert-butyl-2-methoxypyridine-3-carboxylate
CID 177260803
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
CID 169102531
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
methyl 2-methoxy-5-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 67106461
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
tert-butyl 2-bromo-5-iodopyridine-3-carboxylate
CID 133057059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate (CID 176589847) is tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate is COc1ncc(CBr)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate?
The InChIKey is SOQMDCDMDDFJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)9-5-8(6-13)7-14-10(9)16-4/h5,7H,6H2,1-4H3.
What are the key properties of tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate?
tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 176589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).