cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate

C56H60BBr2ClN8O17 — CID 159814680

IUPACcyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(N)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1-c1ccoc1.COC(=O)c1nc(NC(=O)C2CC2)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Cl)C1CC1.OB(O)c1ccoc1
InChIInChI=1S/C15H18N2O4.C15H14N2O4.C11H11BrN2O3.C7H7BrN2O2.C4H5BO3.C4H5ClO/c2*1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;1-17-11(16)9-7(12)4-5-8(13-9)14-10(15)6-2-3-6;1-12-7(11)6-4(8)2-3-5(9)10-6;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);4-9H,2-3H2,1H3,(H,16,17,18);4-6H,2-3H2,1H3,(H,13,14,15);2-3H,1H3,(H2,9,10);1-3,6-7H;3H,1-2H2
InChIKeyNLLRFGKJHKZYQK-UHFFFAOYSA-N
MW1323.21 g/mol
LogP7.51
Rot. Bonds14

About cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate

cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate (PubChem CID 159814680) has the molecular formula C56H60BBr2ClN8O17 and a molecular weight of 1323.21 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
PubChem CID159814680
Molecular FormulaC56H60BBr2ClN8O17
Molecular Weight1323.21 g/mol
Exact Mass1320.22
IUPAC Namecyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(N)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1-c1ccoc1.COC(=O)c1nc(NC(=O)C2CC2)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Cl)C1CC1.OB(O)c1ccoc1
InChIInChI=1S/C15H18N2O4.C15H14N2O4.C11H11BrN2O3.C7H7BrN2O2.C4H5BO3.C4H5ClO/c2*1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;1-17-11(16)9-7(12)4-5-8(13-9)14-10(15)6-2-3-6;1-12-7(11)6-4(8)2-3-5(9)10-6;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);4-9H,2-3H2,1H3,(H,16,17,18);4-6H,2-3H2,1H3,(H,13,14,15);2-3H,1H3,(H2,9,10);1-3,6-7H;3H,1-2H2
InChIKeyNLLRFGKJHKZYQK-UHFFFAOYSA-N
XLogP7.51
TPSA363.12 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.21
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The IUPAC name of cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate (CID 159814680) is cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The canonical SMILES for cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate is COC(=O)c1nc(N)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1-c1ccoc1.COC(=O)c1nc(NC(=O)C2CC2)ccc1Br.COC(=O)c1nc(NC(=O)C2CC2)ccc1C1CCOC1.O=C(Cl)C1CC1.OB(O)c1ccoc1.
What is the InChIKey of cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
The InChIKey is NLLRFGKJHKZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C15H14N2O4.C11H11BrN2O3.C7H7BrN2O2.C4H5BO3.C4H5ClO/c2*1-20-15(19)13-11(10-6-7-21-8-10)4-5-12(16-13)17-14(18)9-2-3-9;1-17-11(16)9-7(12)4-5-8(13-9)14-10(15)6-2-3-6;1-12-7(11)6-4(8)2-3-5(9)10-6;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17,18);4-9H,2-3H2,1H3,(H,16,17,18);4-6H,2-3H2,1H3,(H,13,14,15);2-3H,1H3,(H2,9,10);1-3,6-7H;3H,1-2H2.
What are the key properties of cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate?
cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate has a molecular weight of 1323.21 g/mol, XLogP of 7.51, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyl chloride;furan-3-ylboronic acid;methyl 6-amino-3-bromopyridine-2-carboxylate;methyl 3-bromo-6-(cyclopropanecarbonylamino)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(furan-3-yl)pyridine-2-carboxylate;methyl 6-(cyclopropanecarbonylamino)-3-(oxolan-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159814680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).