2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate

C12H14FNO5 — CID 87194470

IUPAC2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate
SMILESCOc1ncc(C(=O)OC(=O)OCC(C)C)cc1F
InChIInChI=1S/C12H14FNO5/c1-7(2)6-18-12(16)19-11(15)8-4-9(13)10(17-3)14-5-8/h4-5,7H,6H2,1-3H3
InChIKeyWBCZMCSFGOIOPU-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.18
Rot. Bonds4

About 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate

2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate (PubChem CID 87194470) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate
PubChem CID87194470
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate
SMILESCOc1ncc(C(=O)OC(=O)OCC(C)C)cc1F
InChIInChI=1S/C12H14FNO5/c1-7(2)6-18-12(16)19-11(15)8-4-9(13)10(17-3)14-5-8/h4-5,7H,6H2,1-3H3
InChIKeyWBCZMCSFGOIOPU-UHFFFAOYSA-N
XLogP2.18
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropoxycarbonyl quinoxaline-6-carboxylate
CID 59208154
3-fluoro-2-methoxy-5-prop-1-en-2-ylpyridine
CID 171522532
2-methylpropoxycarbonyl 3-methoxy-1,2-oxazole-5-carboxylate
CID 10586291
5,6-dimethoxypyridine-3-carboxylic acid
CID 12563086
2-methylpropoxycarbonyl 2-phenacylpyridine-4-carboxylate
CID 58247855
(5-fluoro-6-methoxy-3-pyridinyl)methanamine
CID 58258904
dimethyl 3-(2-methylpropoxy)pyridine-2,5-dicarboxylate
CID 22923882
propan-2-yl 5-bromo-6-methoxypyridine-3-carboxylate
CID 133057466
1-[5-fluoro-6-(4-propan-2-ylphenoxy)-3-pyridinyl]propan-1-one
CID 158615225
(3,5-difluorophenyl) 2-methylpropyl carbonate
CID 67161652
2-methylpropyl 5-fluoro-1H-imidazole-4-carboxylate
CID 167225381
2-methylpropyl 6-bromopyridine-3-carboxylate
CID 66465142

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate?
The IUPAC name of 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate (CID 87194470) is 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate?
The canonical SMILES for 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate is COc1ncc(C(=O)OC(=O)OCC(C)C)cc1F.
What is the InChIKey of 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate?
The InChIKey is WBCZMCSFGOIOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-7(2)6-18-12(16)19-11(15)8-4-9(13)10(17-3)14-5-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate?
2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate has a molecular weight of 271.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 5-fluoro-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 87194470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).