ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid

C38H42BBrN4O8 — CID 158181537

IUPACethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid
SMILESCCOC(=O)c1cccc(Br)n1.CCOC(=O)c1cccc(C2=C(c3cccnc3OC)CCC2)n1.COc1ncccc1C1=C(B(O)O)CCC1
InChIInChI=1S/C19H20N2O3.C11H14BNO3.C8H8BrNO2/c1-3-24-19(22)17-11-5-10-16(21-17)14-8-4-7-13(14)15-9-6-12-20-18(15)23-2;1-16-11-9(5-3-7-13-11)8-4-2-6-10(8)12(14)15;1-2-12-8(11)6-4-3-5-7(9)10-6/h5-6,9-12H,3-4,7-8H2,1-2H3;3,5,7,14-15H,2,4,6H2,1H3;3-5H,2H2,1H3
InChIKeyFYQQZGHNEQDSAW-UHFFFAOYSA-N
MW773.49 g/mol
LogP6.82
Rot. Bonds10

About ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid

ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid (PubChem CID 158181537) has the molecular formula C38H42BBrN4O8 and a molecular weight of 773.49 g/mol. Its IUPAC name is ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid.

Molecular Properties

Compound Nameethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid
PubChem CID158181537
Molecular FormulaC38H42BBrN4O8
Molecular Weight773.49 g/mol
Exact Mass772.23
IUPAC Nameethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid
SMILESCCOC(=O)c1cccc(Br)n1.CCOC(=O)c1cccc(C2=C(c3cccnc3OC)CCC2)n1.COc1ncccc1C1=C(B(O)O)CCC1
InChIInChI=1S/C19H20N2O3.C11H14BNO3.C8H8BrNO2/c1-3-24-19(22)17-11-5-10-16(21-17)14-8-4-7-13(14)15-9-6-12-20-18(15)23-2;1-16-11-9(5-3-7-13-11)8-4-2-6-10(8)12(14)15;1-2-12-8(11)6-4-3-5-7(9)10-6/h5-6,9-12H,3-4,7-8H2,1-2H3;3,5,7,14-15H,2,4,6H2,1H3;3-5H,2H2,1H3
InChIKeyFYQQZGHNEQDSAW-UHFFFAOYSA-N
XLogP6.82
TPSA163.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.49
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid?
The IUPAC name of ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid (CID 158181537) is ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid.
What is the SMILES notation for ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid?
The canonical SMILES for ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid is CCOC(=O)c1cccc(Br)n1.CCOC(=O)c1cccc(C2=C(c3cccnc3OC)CCC2)n1.COc1ncccc1C1=C(B(O)O)CCC1.
What is the InChIKey of ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid?
The InChIKey is FYQQZGHNEQDSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3.C11H14BNO3.C8H8BrNO2/c1-3-24-19(22)17-11-5-10-16(21-17)14-8-4-7-13(14)15-9-6-12-20-18(15)23-2;1-16-11-9(5-3-7-13-11)8-4-2-6-10(8)12(14)15;1-2-12-8(11)6-4-3-5-7(9)10-6/h5-6,9-12H,3-4,7-8H2,1-2H3;3,5,7,14-15H,2,4,6H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid?
ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid has a molecular weight of 773.49 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromopyridine-2-carboxylate;ethyl 6-[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylate;[2-(2-methoxy-3-pyridinyl)cyclopenten-1-yl]boronic acid is sourced from PubChem (CID 158181537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).