tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C51H78B2N6O6Si — CID 159224853

About tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 159224853) has the molecular formula C51H78B2N6O6Si and a molecular weight of 920.93 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• PubChem CID: 159224853
• Molecular Formula: C51H78B2N6O6Si
• Molecular Weight: 920.93 g/mol
• Exact Mass: 920.59
• IUPAC Name: tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• SMILES: C[C@H]1CCNC[C@H]1C1=CB(O)Oc2cnc3[nH]ccc3c21.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C
• InChI: InChI=1S/C36H60BN3O4Si.C15H18BN3O2/c1-23(2)45(24(3)4,25(5)6)40-19-17-28-31(27(8)21-38-32(28)40)29(20-37-43-35(12,13)36(14,15)44-37)30-22-39(18-16-26(30)7)33(41)42-34(9,10)11;1-9-2-4-17-7-12(9)11-6-16(20)21-13-8-19-15-10(14(11)13)3-5-18-15/h17,19-21,23-26,30H,16,18,22H2,1-15H3;3,5-6,8-9,12,17,20H,2,4,7H2,1H3,(H,18,19)/b29-20-;/t26-,30+;9-,12+/m00/s1
• InChIKey: KSDTUMAFULHQQB-BBCMOEQPSA-N
• XLogP: 10.88
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.93
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The IUPAC name of tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 159224853) is tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

What is the SMILES notation for tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The canonical SMILES for tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is C[C@H]1CCNC[C@H]1C1=CB(O)Oc2cnc3[nH]ccc3c21.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C.

What is the InChIKey of tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The InChIKey is KSDTUMAFULHQQB-BBCMOEQPSA-N. The full InChI is InChI=1S/C36H60BN3O4Si.C15H18BN3O2/c1-23(2)45(24(3)4,25(5)6)40-19-17-28-31(27(8)21-38-32(28)40)29(20-37-43-35(12,13)36(14,15)44-37)30-22-39(18-16-26(30)7)33(41)42-34(9,10)11;1-9-2-4-17-7-12(9)11-6-16(20)21-13-8-19-15-10(14(11)13)3-5-18-15/h17,19-21,23-26,30H,16,18,22H2,1-15H3;3,5-6,8-9,12,17,20H,2,4,7H2,1H3,(H,18,19)/b29-20-;/t26-,30+;9-,12+/m00/s1.

What are the key properties of tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 920.93 g/mol, XLogP of 10.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-methyl-3-[(Z)-1-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate;11-hydroxy-13-[(3R,4S)-4-methylpiperidin-3-yl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 159224853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).