tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate

C42H63BN2O12 — CID 175293614

About tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate

tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate (PubChem CID 175293614) has the molecular formula C42H63BN2O12 and a molecular weight of 798.78 g/mol. Its IUPAC name is tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate
• PubChem CID: 175293614
• Molecular Formula: C42H63BN2O12
• Molecular Weight: 798.78 g/mol
• Exact Mass: 798.45
• IUPAC Name: tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate
• SMILES: COC(=O)C(C)(CN1CC(Oc2ccc(C3CC3B3O[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)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H63BN2O12/c1-37(2,3)53-33(46)31-28(51-24-20-45(21-24)22-41(12,34(47)50-14)44-35(48)54-38(4,5)6)16-15-25(32(31)52-36(49)55-39(7,8)9)26-19-27(26)43-56-30-18-23-17-29(40(23,10)11)42(30,13)57-43/h15-16,23-24,26-27,29-30H,17-22H2,1-14H3,(H,44,48)/t23-,26?,27?,29-,30+,41?,42-/m0/s1
• InChIKey: JDDXWILREHJIKF-YUXUNPFBSA-N
• XLogP: 7.06
• TPSA: 157.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.78
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate?

The IUPAC name of tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate (CID 175293614) is tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate.

What is the SMILES notation for tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate?

The canonical SMILES for tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate is COC(=O)C(C)(CN1CC(Oc2ccc(C3CC3B3O[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)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate?

The InChIKey is JDDXWILREHJIKF-YUXUNPFBSA-N. The full InChI is InChI=1S/C42H63BN2O12/c1-37(2,3)53-33(46)31-28(51-24-20-45(21-24)22-41(12,34(47)50-14)44-35(48)54-38(4,5)6)16-15-25(32(31)52-36(49)55-39(7,8)9)26-19-27(26)43-56-30-18-23-17-29(40(23,10)11)42(30,13)57-43/h15-16,23-24,26-27,29-30H,17-22H2,1-14H3,(H,44,48)/t23-,26?,27?,29-,30+,41?,42-/m0/s1.

What are the key properties of tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate?

tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate has a molecular weight of 798.78 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate is sourced from PubChem (CID 175293614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).