azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid

C108H155BBr5N17O23 — CID 161330476

IUPACazetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid
SMILESC1CNC1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)Nc1ccc(Br)c(CBr)n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Br.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1
InChIInChI=1S/C23H31N3O5.2C19H28BrN3O4.C16H23BrN2O4.C13H19N3O.C11H14Br2N2O2.C4H5BO3.C3H7N/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)19-9-8-17(16-10-13-29-15-16)18(24-19)14-25-11-7-12-25;2*1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)15-9-8-13(20)14(21-15)12-22-10-7-11-22;1-10-11(17)8-9-12(18-10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;1-11(2,3)17-10(16)15-9-5-4-7(13)8(6-12)14-9;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h8-10,13,15H,7,11-12,14H2,1-6H3;2*8-9H,7,10-12H2,1-6H3;8-9H,1-7H3;2-3,10H,1,4-9H2,(H2,14,15);4-5H,6H2,1-3H3,(H,14,15,16);1-3,6-7H;4H,1-3H2
InChIKeyVLIREHNMPRPMNM-UHFFFAOYSA-N
MW2469.86 g/mol
LogP23.90
Rot. Bonds17

About azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid

azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid (PubChem CID 161330476) has the molecular formula C108H155BBr5N17O23 and a molecular weight of 2469.86 g/mol. Its IUPAC name is azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid.

Molecular Properties

Compound Nameazetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid
PubChem CID161330476
Molecular FormulaC108H155BBr5N17O23
Molecular Weight2469.86 g/mol
Exact Mass2463.75
IUPAC Nameazetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid
SMILESC1CNC1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)Nc1ccc(Br)c(CBr)n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Br.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1
InChIInChI=1S/C23H31N3O5.2C19H28BrN3O4.C16H23BrN2O4.C13H19N3O.C11H14Br2N2O2.C4H5BO3.C3H7N/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)19-9-8-17(16-10-13-29-15-16)18(24-19)14-25-11-7-12-25;2*1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)15-9-8-13(20)14(21-15)12-22-10-7-11-22;1-10-11(17)8-9-12(18-10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;1-11(2,3)17-10(16)15-9-5-4-7(13)8(6-12)14-9;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h8-10,13,15H,7,11-12,14H2,1-6H3;2*8-9H,7,10-12H2,1-6H3;8-9H,1-7H3;2-3,10H,1,4-9H2,(H2,14,15);4-5H,6H2,1-3H3,(H,14,15,16);1-3,6-7H;4H,1-3H2
InChIKeyVLIREHNMPRPMNM-UHFFFAOYSA-N
XLogP23.90
TPSA466.01 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds17
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.86
LogP ≤ 523.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid?
The IUPAC name of azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid (CID 161330476) is azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid.
What is the SMILES notation for azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid?
The canonical SMILES for azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid is C1CNC1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2ccoc2)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)c(CN2CCC2)n1.CC(C)(C)OC(=O)Nc1ccc(Br)c(CBr)n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1Br.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1.
What is the InChIKey of azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid?
The InChIKey is VLIREHNMPRPMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5.2C19H28BrN3O4.C16H23BrN2O4.C13H19N3O.C11H14Br2N2O2.C4H5BO3.C3H7N/c1-22(2,3)30-20(27)26(21(28)31-23(4,5)6)19-9-8-17(16-10-13-29-15-16)18(24-19)14-25-11-7-12-25;2*1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)15-9-8-13(20)14(21-15)12-22-10-7-11-22;1-10-11(17)8-9-12(18-10)19(13(20)22-15(2,3)4)14(21)23-16(5,6)7;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;1-11(2,3)17-10(16)15-9-5-4-7(13)8(6-12)14-9;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h8-10,13,15H,7,11-12,14H2,1-6H3;2*8-9H,7,10-12H2,1-6H3;8-9H,1-7H3;2-3,10H,1,4-9H2,(H2,14,15);4-5H,6H2,1-3H3,(H,14,15,16);1-3,6-7H;4H,1-3H2.
What are the key properties of azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid?
azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid has a molecular weight of 2469.86 g/mol, XLogP of 23.90, 17 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;bis(tert-butyl N-[6-(azetidin-1-ylmethyl)-5-bromo-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[6-(azetidin-1-ylmethyl)-5-(furan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-bromo-6-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-(5-bromo-6-methyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;furan-3-ylboronic acid is sourced from PubChem (CID 161330476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).