tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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

C42H57BN2O12 — CID 156631582

About tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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 156631582) has the molecular formula C42H57BN2O12 and a molecular weight of 792.73 g/mol. Its IUPAC name is tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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: 156631582
• Molecular Formula: C42H57BN2O12
• Molecular Weight: 792.73 g/mol
• Exact Mass: 792.40
• IUPAC Name: tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@@H](CO)NC(=O)OCc3ccccc3)C2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H57BN2O12/c1-39(2,3)54-36(48)33-30(52-28-21-45(22-28)35(47)29(23-46)44-37(49)51-24-25-13-11-10-12-14-25)16-15-26(34(33)53-38(50)55-40(4,5)6)17-18-43-56-32-20-27-19-31(41(27,7)8)42(32,9)57-43/h10-16,27-29,31-32,46H,17-24H2,1-9H3,(H,44,49)/t27-,29+,31-,32+,42-/m0/s1
• InChIKey: RHVASWZDTLPJPO-KTPXAEASSA-N
• XLogP: 6.10
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.73
LogP ≤ 5	6.10
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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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 156631582) is tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@@H](CO)NC(=O)OCc3ccccc3)C2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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 RHVASWZDTLPJPO-KTPXAEASSA-N. The full InChI is InChI=1S/C42H57BN2O12/c1-39(2,3)54-36(48)33-30(52-28-21-45(22-28)35(47)29(23-46)44-37(49)51-24-25-13-11-10-12-14-25)16-15-26(34(33)53-38(50)55-40(4,5)6)17-18-43-56-32-20-27-19-31(41(27,7)8)42(32,9)57-43/h10-16,27-29,31-32,46H,17-24H2,1-9H3,(H,44,49)/t27-,29+,31-,32+,42-/m0/s1.

What are the key properties of tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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 792.73 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)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 156631582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).