benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C162H186B7N3O55 — CID 160533026

IUPACbenzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)CC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)N3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OCC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccc(C)cc3)c2OB1O.Cc1ccc(C(=O)OCOC(=O)c2cccc3c2OB(O)[C@@H](CC(=O)CCC#N)C3)cc1.N#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C24H31BO9.C24H25BO8.C24H31BO8.C23H22BNO7.C23H29BO8.C22H28BNO8.C22H20BNO7/c1-16(26)10-11-20(27)13-19-12-18-8-5-9-21(22(18)34-25(19)30)23(28)32-15-33-24(29)31-14-17-6-3-2-4-7-17;1-15-6-9-17(10-7-15)23(28)31-14-32-24(29)21-5-3-4-18-12-19(25(30)33-22(18)21)13-20(27)11-8-16(2)26;1-16(26)10-11-20(27)14-19-13-18-8-5-9-21(23(18)33-25(19)30)24(29)32-15-31-22(28)12-17-6-3-2-4-7-17;1-15-7-9-16(10-8-15)22(27)30-14-31-23(28)20-6-2-4-17-12-18(24(29)32-21(17)20)13-19(26)5-3-11-25;1-15(25)10-11-19(26)13-18-12-17-8-5-9-20(21(17)32-24(18)29)23(28)31-14-30-22(27)16-6-3-2-4-7-16;1-15(25)8-9-18(26)13-17-12-16-6-5-7-19(20(16)32-23(17)29)21(27)30-14-31-22(28)24-10-3-2-4-11-24;24-11-5-9-18(25)13-17-12-16-8-4-10-19(20(16)31-23(17)28)22(27)30-14-29-21(26)15-6-2-1-3-7-15/h5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;3-7,9-10,19,30H,8,11-14H2,1-2H3;5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;2,4,6-10,18,29H,3,5,12-14H2,1H3;5,8-9,16,18,29H,2-4,6-7,10-14H2,1H3;5-7,17,29H,2-4,8-14H2,1H3;1-4,6-8,10,17,28H,5,9,12-14H2/t3*19-;2*18-;2*17-/m1111111/s1
InChIKeyQVUKIKXUMMDEEY-ZHYJQWCXSA-N
MW3130.92 g/mol
LogP21.45
Rot. Bonds62

About benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 160533026) has the molecular formula C162H186B7N3O55 and a molecular weight of 3130.92 g/mol. Its IUPAC name is benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebenzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID160533026
Molecular FormulaC162H186B7N3O55
Molecular Weight3130.92 g/mol
Exact Mass3130.25
IUPAC Namebenzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)CC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)N3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OCC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccc(C)cc3)c2OB1O.Cc1ccc(C(=O)OCOC(=O)c2cccc3c2OB(O)[C@@H](CC(=O)CCC#N)C3)cc1.N#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C24H31BO9.C24H25BO8.C24H31BO8.C23H22BNO7.C23H29BO8.C22H28BNO8.C22H20BNO7/c1-16(26)10-11-20(27)13-19-12-18-8-5-9-21(22(18)34-25(19)30)23(28)32-15-33-24(29)31-14-17-6-3-2-4-7-17;1-15-6-9-17(10-7-15)23(28)31-14-32-24(29)21-5-3-4-18-12-19(25(30)33-22(18)21)13-20(27)11-8-16(2)26;1-16(26)10-11-20(27)14-19-13-18-8-5-9-21(23(18)33-25(19)30)24(29)32-15-31-22(28)12-17-6-3-2-4-7-17;1-15-7-9-16(10-8-15)22(27)30-14-31-23(28)20-6-2-4-17-12-18(24(29)32-21(17)20)13-19(26)5-3-11-25;1-15(25)10-11-19(26)13-18-12-17-8-5-9-20(21(17)32-24(18)29)23(28)31-14-30-22(27)16-6-3-2-4-7-16;1-15(25)8-9-18(26)13-17-12-16-6-5-7-19(20(16)32-23(17)29)21(27)30-14-31-22(28)24-10-3-2-4-11-24;24-11-5-9-18(25)13-17-12-16-8-4-10-19(20(16)31-23(17)28)22(27)30-14-29-21(26)15-6-2-1-3-7-15/h5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;3-7,9-10,19,30H,8,11-14H2,1-2H3;5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;2,4,6-10,18,29H,3,5,12-14H2,1H3;5,8-9,16,18,29H,2-4,6-7,10-14H2,1H3;5-7,17,29H,2-4,8-14H2,1H3;1-4,6-8,10,17,28H,5,9,12-14H2/t3*19-;2*18-;2*17-/m1111111/s1
InChIKeyQVUKIKXUMMDEEY-ZHYJQWCXSA-N
XLogP21.45
TPSA839.31 Ų
H-Bond Donors7
H-Bond Acceptors57
Rotatable Bonds62
Heavy Atoms227
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003130.92
LogP ≤ 521.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 160533026) is benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)CC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)N3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OCC3CCCCC3)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccc(C)cc3)c2OB1O.Cc1ccc(C(=O)OCOC(=O)c2cccc3c2OB(O)[C@@H](CC(=O)CCC#N)C3)cc1.N#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O.
What is the InChIKey of benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is QVUKIKXUMMDEEY-ZHYJQWCXSA-N. The full InChI is InChI=1S/C24H31BO9.C24H25BO8.C24H31BO8.C23H22BNO7.C23H29BO8.C22H28BNO8.C22H20BNO7/c1-16(26)10-11-20(27)13-19-12-18-8-5-9-21(22(18)34-25(19)30)23(28)32-15-33-24(29)31-14-17-6-3-2-4-7-17;1-15-6-9-17(10-7-15)23(28)31-14-32-24(29)21-5-3-4-18-12-19(25(30)33-22(18)21)13-20(27)11-8-16(2)26;1-16(26)10-11-20(27)14-19-13-18-8-5-9-21(23(18)33-25(19)30)24(29)32-15-31-22(28)12-17-6-3-2-4-7-17;1-15-7-9-16(10-8-15)22(27)30-14-31-23(28)20-6-2-4-17-12-18(24(29)32-21(17)20)13-19(26)5-3-11-25;1-15(25)10-11-19(26)13-18-12-17-8-5-9-20(21(17)32-24(18)29)23(28)31-14-30-22(27)16-6-3-2-4-7-16;1-15(25)8-9-18(26)13-17-12-16-6-5-7-19(20(16)32-23(17)29)21(27)30-14-31-22(28)24-10-3-2-4-11-24;24-11-5-9-18(25)13-17-12-16-8-4-10-19(20(16)31-23(17)28)22(27)30-14-29-21(26)15-6-2-1-3-7-15/h5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;3-7,9-10,19,30H,8,11-14H2,1-2H3;5,8-9,17,19,30H,2-4,6-7,10-15H2,1H3;2,4,6-10,18,29H,3,5,12-14H2,1H3;5,8-9,16,18,29H,2-4,6-7,10-14H2,1H3;5-7,17,29H,2-4,8-14H2,1H3;1-4,6-8,10,17,28H,5,9,12-14H2/t3*19-;2*18-;2*17-/m1111111/s1.
What are the key properties of benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 3130.92 g/mol, XLogP of 21.45, 62 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 160533026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).