tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid

C56H64B2N4O15 — CID 157098975

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid (PubChem CID 157098975) has the molecular formula C56H64B2N4O15 and a molecular weight of 1054.76 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid
• PubChem CID: 157098975
• Molecular Formula: C56H64B2N4O15
• Molecular Weight: 1054.76 g/mol
• Exact Mass: 1054.46
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Oc1c(C[C@H](NC(=O)c2cccnc2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cccnc1.O=C(O)c1cccnc1
• InChI: InChI=1S/C34H45BN2O8.C16H14BNO5.C6H5NO2/c1-31(2,3)42-29(39)23-14-10-12-20(27(23)41-30(40)43-32(4,5)6)16-26(37-28(38)21-13-11-15-36-19-21)35-44-25-18-22-17-24(33(22,7)8)34(25,9)45-35;19-14(11-4-2-6-18-9-11)8-12-7-10-3-1-5-13(16(20)21)15(10)23-17(12)22;8-6(9)5-2-1-3-7-4-5/h10-15,19,22,24-26H,16-18H2,1-9H3,(H,37,38);1-6,9,12,22H,7-8H2,(H,20,21);1-4H,(H,8,9)/t22-,24-,25?,26-,34-;12-;/m01./s1
• InChIKey: AFNSNKYQWPDLBB-XMBAQOFRSA-N
• XLogP: 8.58
• TPSA: 269.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.76
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid (CID 157098975) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Oc1c(C[C@H](NC(=O)c2cccnc2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cccnc1.O=C(O)c1cccnc1.

What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid?

The InChIKey is AFNSNKYQWPDLBB-XMBAQOFRSA-N. The full InChI is InChI=1S/C34H45BN2O8.C16H14BNO5.C6H5NO2/c1-31(2,3)42-29(39)23-14-10-12-20(27(23)41-30(40)43-32(4,5)6)16-26(37-28(38)21-13-11-15-36-19-21)35-44-25-18-22-17-24(33(22,7)8)34(25,9)45-35;19-14(11-4-2-6-18-9-11)8-12-7-10-3-1-5-13(16(20)21)15(10)23-17(12)22;8-6(9)5-2-1-3-7-4-5/h10-15,19,22,24-26H,16-18H2,1-9H3,(H,37,38);1-6,9,12,22H,7-8H2,(H,20,21);1-4H,(H,8,9)/t22-,24-,25?,26-,34-;12-;/m01./s1.

What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid?

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid has a molecular weight of 1054.76 g/mol, XLogP of 8.58, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-(pyridine-3-carbonylamino)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 157098975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).