tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate

C39H56BN3O8 — CID 161230305

About tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate

tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate (PubChem CID 161230305) has the molecular formula C39H56BN3O8 and a molecular weight of 705.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate
• PubChem CID: 161230305
• Molecular Formula: C39H56BN3O8
• Molecular Weight: 705.70 g/mol
• Exact Mass: 705.42
• IUPAC Name: tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate
• SMILES: Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(O[C@H]2CCN(C(=O)C(C)c3cn(C(=O)OC(C)(C)C)cn3)C2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H56BN3O8/c1-23-25(14-16-40-50-31-19-26-18-30(38(26,9)10)39(31,11)51-40)12-13-29(32(23)34(45)48-36(3,4)5)47-27-15-17-42(20-27)33(44)24(2)28-21-43(22-41-28)35(46)49-37(6,7)8/h12-13,21-22,24,26-27,30-31H,14-20H2,1-11H3/t24?,26-,27-,30-,31+,39-/m0/s1
• InChIKey: YUMOPTLAXHYCLC-WEVHTLJFSA-N
• XLogP: 6.98
• TPSA: 118.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.70
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
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 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate (CID 161230305) is tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate is Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(O[C@H]2CCN(C(=O)C(C)c3cn(C(=O)OC(C)(C)C)cn3)C2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate?

The InChIKey is YUMOPTLAXHYCLC-WEVHTLJFSA-N. The full InChI is InChI=1S/C39H56BN3O8/c1-23-25(14-16-40-50-31-19-26-18-30(38(26,9)10)39(31,11)51-40)12-13-29(32(23)34(45)48-36(3,4)5)47-27-15-17-42(20-27)33(44)24(2)28-21-43(22-41-28)35(46)49-37(6,7)8/h12-13,21-22,24,26-27,30-31H,14-20H2,1-11H3/t24?,26-,27-,30-,31+,39-/m0/s1.

What are the key properties of tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate?

tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate has a molecular weight of 705.70 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 161230305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).