(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride

C98H82B2Cl13F3N10O15 — CID 172954520

About (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride

(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride (PubChem CID 172954520) has the molecular formula C98H82B2Cl13F3N10O15 and a molecular weight of 2179.30 g/mol. Its IUPAC name is (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride.

Molecular Properties

• Compound Name: (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride
• PubChem CID: 172954520
• Molecular Formula: C98H82B2Cl13F3N10O15
• Molecular Weight: 2179.30 g/mol
• Exact Mass: 2172.21
• IUPAC Name: (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride
• SMILES: C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.CC1(C)OB(O)c2cc(CN)ccc21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)n4cccc34)ccc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.COC(=O)c1ccc(/C=N/O)n2cccc12.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)n2cccc12.Cl
• InChI: InChI=1S/C29H25BCl3N3O4.C20H15Cl3N2O3.C19H13Cl3N2O3.C11H10N2O3.C10H14BNO2.C9H4Cl3F3.ClH/c1-28(2)19-8-6-16(11-20(19)30(38)39-28)15-34-27(37)18-7-9-25(36-10-4-5-24(18)36)23-14-29(3,40-35-23)17-12-21(31)26(33)22(32)13-17;1-20(11-8-13(21)18(23)14(22)9-11)10-15(24-28-20)17-6-5-12(19(26)27-2)16-4-3-7-25(16)17;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-16-11(14)9-5-4-8(7-12-15)13-6-2-3-10(9)13;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;1-4(9(13,14)15)5-2-6(10)8(12)7(11)3-5;/h4-13,38H,14-15H2,1-3H3,(H,34,37);3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,25,26);2-7,15H,1H3;3-5,13H,6,12H2,1-2H3;2-3H,1H2;1H/b;;;12-7+
• InChIKey: VEXWZJPHWZMWJR-VCGHDZMMSA-N
• XLogP: 24.46
• TPSA: 318.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2179.30
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride?

The IUPAC name of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride (CID 172954520) is (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride.

What is the SMILES notation for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride?

The canonical SMILES for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride is C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.CC1(C)OB(O)c2cc(CN)ccc21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)n4cccc34)ccc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.COC(=O)c1ccc(/C=N/O)n2cccc12.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)n2cccc12.Cl.

What is the InChIKey of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride?

The InChIKey is VEXWZJPHWZMWJR-VCGHDZMMSA-N. The full InChI is InChI=1S/C29H25BCl3N3O4.C20H15Cl3N2O3.C19H13Cl3N2O3.C11H10N2O3.C10H14BNO2.C9H4Cl3F3.ClH/c1-28(2)19-8-6-16(11-20(19)30(38)39-28)15-34-27(37)18-7-9-25(36-10-4-5-24(18)36)23-14-29(3,40-35-23)17-12-21(31)26(33)22(32)13-17;1-20(11-8-13(21)18(23)14(22)9-11)10-15(24-28-20)17-6-5-12(19(26)27-2)16-4-3-7-25(16)17;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-16-11(14)9-5-4-8(7-12-15)13-6-2-3-10(9)13;1-10(2)8-4-3-7(6-12)5-9(8)11(13)14-10;1-4(9(13,14)15)5-2-6(10)8(12)7(11)3-5;/h4-13,38H,14-15H2,1-3H3,(H,34,37);3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,25,26);2-7,15H,1H3;3-5,13H,6,12H2,1-2H3;2-3H,1H2;1H/b;;;12-7+;;;.

What are the key properties of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride?

(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride has a molecular weight of 2179.30 g/mol, XLogP of 24.46, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methyl 5-[(E)-hydroxyiminomethyl]indolizine-8-carboxylate;methyl 5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;1,2,3-trichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene;hydrochloride is sourced from PubChem (CID 172954520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).