tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C42H64BN3O12 — CID 161114155

About tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 161114155) has the molecular formula C42H64BN3O12 and a molecular weight of 813.79 g/mol. Its IUPAC name is tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• PubChem CID: 161114155
• Molecular Formula: C42H64BN3O12
• Molecular Weight: 813.79 g/mol
• Exact Mass: 813.46
• IUPAC Name: tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• SMILES: CC(C)(C)OC(=O)NC(CCC(N)=O)CC(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C42H64BN3O12/c1-38(2,3)54-35(49)33-28(52-27-22-46(23-27)32(48)21-26(14-16-31(44)47)45-36(50)55-39(4,5)6)15-13-24(34(33)53-37(51)56-40(7,8)9)17-18-43-57-30-20-25-19-29(41(25,10)11)42(30,12)58-43/h13,15,25-27,29-30H,14,16-23H2,1-12H3,(H2,44,47)(H,45,50)/t25-,26?,29-,30+,42-/m0/s1
• InChIKey: UKCATIPLUIXIDL-CIYPOIMYSA-N
• XLogP: 6.37
• TPSA: 191.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.79
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The IUPAC name of tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 161114155) is tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The canonical SMILES for tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)NC(CCC(N)=O)CC(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The InChIKey is UKCATIPLUIXIDL-CIYPOIMYSA-N. The full InChI is InChI=1S/C42H64BN3O12/c1-38(2,3)54-35(49)33-28(52-27-22-46(23-27)32(48)21-26(14-16-31(44)47)45-36(50)55-39(4,5)6)15-13-24(34(33)53-37(51)56-40(7,8)9)17-18-43-57-30-20-25-19-29(41(25,10)11)42(30,12)58-43/h13,15,25-27,29-30H,14,16-23H2,1-12H3,(H2,44,47)(H,45,50)/t25-,26?,29-,30+,42-/m0/s1.

What are the key properties of tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 813.79 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 161114155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).