tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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

C40H61BN2O12 — CID 156683639

About tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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 156683639) has the molecular formula C40H61BN2O12 and a molecular weight of 772.74 g/mol. Its IUPAC name is tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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: 156683639
• Molecular Formula: C40H61BN2O12
• Molecular Weight: 772.74 g/mol
• Exact Mass: 772.43
• IUPAC Name: tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)N[C@@](C)(CO)C(=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/C40H61BN2O12/c1-35(2,3)51-31(45)29-26(49-25-20-43(21-25)32(46)39(12,22-44)42-33(47)52-36(4,5)6)15-14-23(30(29)50-34(48)53-37(7,8)9)16-17-41-54-28-19-24-18-27(38(24,10)11)40(28,13)55-41/h14-15,24-25,27-28,44H,16-22H2,1-13H3,(H,42,47)/t24-,27-,28+,39-,40-/m0/s1
• InChIKey: HOKCDGPYEFPDAT-DTAWXZORSA-N
• XLogP: 6.09
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	6.09
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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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 156683639) is tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)N[C@@](C)(CO)C(=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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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 HOKCDGPYEFPDAT-DTAWXZORSA-N. The full InChI is InChI=1S/C40H61BN2O12/c1-35(2,3)51-31(45)29-26(49-25-20-43(21-25)32(46)39(12,22-44)42-33(47)52-36(4,5)6)15-14-23(30(29)50-34(48)53-37(7,8)9)16-17-41-54-28-19-24-18-27(38(24,10)11)40(28,13)55-41/h14-15,24-25,27-28,44H,16-22H2,1-13H3,(H,42,47)/t24-,27-,28+,39-,40-/m0/s1.

What are the key properties of tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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 772.74 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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 156683639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).