1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane

C93H133B5N10O21 — CID 158935029

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane (PubChem CID 158935029) has the molecular formula C93H133B5N10O21 and a molecular weight of 1781.20 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane.

Molecular Properties

• Compound Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane
• PubChem CID: 158935029
• Molecular Formula: C93H133B5N10O21
• Molecular Weight: 1781.20 g/mol
• Exact Mass: 1781.01
• IUPAC Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane
• SMILES: C.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN(C)C1CCNCC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC1CCN(CCN)CC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC1CCNCC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN[C@@H]1CCNC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)COC1CCNCC1)C2
• InChI: InChI=1S/C20H30BN3O4.C19H27BN2O4.C18H25BN2O4.C18H24BNO5.C17H23BN2O4.CH4/c1-14(25)19-4-2-3-15-11-16(21(27)28-20(15)19)12-18(26)13-23-17-5-8-24(9-6-17)10-7-22;1-13(23)18-5-3-4-14-10-15(20(25)26-19(14)18)11-17(24)12-22(2)16-6-8-21-9-7-16;1-12(22)17-4-2-3-13-9-14(19(24)25-18(13)17)10-16(23)11-21-15-5-7-20-8-6-15;1-12(21)17-4-2-3-13-9-14(19(23)25-18(13)17)10-15(22)11-24-16-5-7-20-8-6-16;1-11(21)16-4-2-3-12-7-13(18(23)24-17(12)16)8-15(22)10-20-14-5-6-19-9-14;/h2-4,16-17,23,27H,5-13,22H2,1H3;3-5,15-16,21,25H,6-12H2,1-2H3;2-4,14-15,20-21,24H,5-11H2,1H3;2-4,14,16,20,23H,5-11H2,1H3;2-4,13-14,19-20,23H,5-10H2,1H3;1H4/t16-;15-;2*14-;13-,14-;/m11111./s1
• InChIKey: JJNQGLCETXAZKS-PPGUMRTNSA-N
• XLogP: 5.56
• TPSA: 443.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.20
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane?

The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane (CID 158935029) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane.

What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane?

The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane is C.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN(C)C1CCNCC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC1CCN(CCN)CC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC1CCNCC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN[C@@H]1CCNC1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)COC1CCNCC1)C2.

What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane?

The InChIKey is JJNQGLCETXAZKS-PPGUMRTNSA-N. The full InChI is InChI=1S/C20H30BN3O4.C19H27BN2O4.C18H25BN2O4.C18H24BNO5.C17H23BN2O4.CH4/c1-14(25)19-4-2-3-15-11-16(21(27)28-20(15)19)12-18(26)13-23-17-5-8-24(9-6-17)10-7-22;1-13(23)18-5-3-4-14-10-15(20(25)26-19(14)18)11-17(24)12-22(2)16-6-8-21-9-7-16;1-12(22)17-4-2-3-13-9-14(19(24)25-18(13)17)10-16(23)11-21-15-5-7-20-8-6-15;1-12(21)17-4-2-3-13-9-14(19(23)25-18(13)17)10-15(22)11-24-16-5-7-20-8-6-16;1-11(21)16-4-2-3-12-7-13(18(23)24-17(12)16)8-15(22)10-20-14-5-6-19-9-14;/h2-4,16-17,23,27H,5-13,22H2,1H3;3-5,15-16,21,25H,6-12H2,1-2H3;2-4,14-15,20-21,24H,5-11H2,1H3;2-4,14,16,20,23H,5-11H2,1H3;2-4,13-14,19-20,23H,5-10H2,1H3;1H4/t16-;15-;2*14-;13-,14-;/m11111./s1.

What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane?

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane has a molecular weight of 1781.20 g/mol, XLogP of 5.56, 32 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane is sourced from PubChem (CID 158935029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).