1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate

C12H14BrNO4 — CID 90712601

IUPAC1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)OCc1ccc(Br)nc1
InChIInChI=1S/C12H14BrNO4/c1-12(2,10(15)17-3)11(16)18-7-8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3
InChIKeyGPWSAMLEOVOAKQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.09
Rot. Bonds4

About 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate

1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate (PubChem CID 90712601) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate
PubChem CID90712601
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)OCc1ccc(Br)nc1
InChIInChI=1S/C12H14BrNO4/c1-12(2,10(15)17-3)11(16)18-7-8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3
InChIKeyGPWSAMLEOVOAKQ-UHFFFAOYSA-N
XLogP2.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate (CID 90712601) is 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate is COC(=O)C(C)(C)C(=O)OCc1ccc(Br)nc1.
What is the InChIKey of 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate?
The InChIKey is GPWSAMLEOVOAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-12(2,10(15)17-3)11(16)18-7-8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate?
1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate has a molecular weight of 316.15 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 90712601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).