tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid

C48H67BBr2N8O11 — CID 160986591

IUPACtert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid
SMILESCC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.OB(O)c1ccoc1
InChIInChI=1S/C18H25N3O3.C14H22BrN3O2.C12H15BrN2O3.C4H5BO3/c1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;6-5(7)4-1-2-8-3-4/h7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);5-6H,1-4H3,(H,14,15,17);1-3,6-7H
InChIKeyTUBFOPRPUAETIO-UHFFFAOYSA-N
MW1102.73 g/mol
LogP10.48
Rot. Bonds10

About tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid

tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid (PubChem CID 160986591) has the molecular formula C48H67BBr2N8O11 and a molecular weight of 1102.73 g/mol. Its IUPAC name is tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid.

Molecular Properties

Compound Nametert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid
PubChem CID160986591
Molecular FormulaC48H67BBr2N8O11
Molecular Weight1102.73 g/mol
Exact Mass1100.34
IUPAC Nametert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid
SMILESCC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.OB(O)c1ccoc1
InChIInChI=1S/C18H25N3O3.C14H22BrN3O2.C12H15BrN2O3.C4H5BO3/c1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;6-5(7)4-1-2-8-3-4/h7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);5-6H,1-4H3,(H,14,15,17);1-3,6-7H
InChIKeyTUBFOPRPUAETIO-UHFFFAOYSA-N
XLogP10.48
TPSA243.95 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.73
LogP ≤ 510.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid with MolForge

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 86767368
tert-butyl N-(4-acetylpyrimidin-2-yl)carbamate
CID 11075458
tert-butyl N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]carbamate
CID 69222861
tert-butyl N-[[5-amino-4-(furan-3-yl)-2-pyridinyl]methyl]carbamate
CID 177357457
tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
CID 163409910
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
methyl 6-acetamido-3-bromopyridine-2-carboxylate
CID 10492453
tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
CID 150794134
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid?
The IUPAC name of tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid (CID 160986591) is tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid.
What is the SMILES notation for tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid?
The canonical SMILES for tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid is CC(=O)c1nc(NC(=O)OC(C)(C)C)ccc1Br.CC(c1nc(NC(=O)OC(C)(C)C)ccc1-c1ccoc1)N(C)C.CC(c1nc(NC(=O)OC(C)(C)C)ccc1Br)N(C)C.OB(O)c1ccoc1.
What is the InChIKey of tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid?
The InChIKey is TUBFOPRPUAETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C14H22BrN3O2.C12H15BrN2O3.C4H5BO3/c1-12(21(5)6)16-14(13-9-10-23-11-13)7-8-15(19-16)20-17(22)24-18(2,3)4;1-9(18(5)6)12-10(15)7-8-11(16-12)17-13(19)20-14(2,3)4;1-7(16)10-8(13)5-6-9(14-10)15-11(17)18-12(2,3)4;6-5(7)4-1-2-8-3-4/h7-12H,1-6H3,(H,19,20,22);7-9H,1-6H3,(H,16,17,19);5-6H,1-4H3,(H,14,15,17);1-3,6-7H.
What are the key properties of tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid?
tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid has a molecular weight of 1102.73 g/mol, XLogP of 10.48, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-acetyl-5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-bromo-6-[1-(dimethylamino)ethyl]-2-pyridinyl]carbamate;tert-butyl N-[6-[1-(dimethylamino)ethyl]-5-(furan-3-yl)-2-pyridinyl]carbamate;furan-3-ylboronic acid is sourced from PubChem (CID 160986591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).