tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

C39H51ClN2O6 — CID 155008667

About tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (PubChem CID 155008667) has the molecular formula C39H51ClN2O6 and a molecular weight of 679.30 g/mol. Its IUPAC name is tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
• PubChem CID: 155008667
• Molecular Formula: C39H51ClN2O6
• Molecular Weight: 679.30 g/mol
• Exact Mass: 678.34
• IUPAC Name: tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C1=CC3(C1)CN(C(=O)OC(C)(C)C)C3)Cc1ccc(Cl)cc1CCCCO2
• InChI: InChI=1S/C39H51ClN2O6/c1-37(2,3)47-35(44)26-12-15-33-32(18-26)41(21-27-10-13-30(40)17-25(27)9-7-8-16-46-33)22-28-11-14-31(28)34(43)29-19-39(20-29)23-42(24-39)36(45)48-38(4,5)6/h10,12-13,15,17-19,28,31,34,43H,7-9,11,14,16,20-24H2,1-6H3/t28-,31+,34-/m0/s1
• InChIKey: HOHRKNNGSBYFRQ-HWCFGDHISA-N
• XLogP: 7.97
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.30
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The IUPAC name of tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (CID 155008667) is tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.

What is the SMILES notation for tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The canonical SMILES for tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C1=CC3(C1)CN(C(=O)OC(C)(C)C)C3)Cc1ccc(Cl)cc1CCCCO2.

What is the InChIKey of tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The InChIKey is HOHRKNNGSBYFRQ-HWCFGDHISA-N. The full InChI is InChI=1S/C39H51ClN2O6/c1-37(2,3)47-35(44)26-12-15-33-32(18-26)41(21-27-10-13-30(40)17-25(27)9-7-8-16-46-33)22-28-11-14-31(28)34(43)29-19-39(20-29)23-42(24-39)36(45)48-38(4,5)6/h10,12-13,15,17-19,28,31,34,43H,7-9,11,14,16,20-24H2,1-6H3/t28-,31+,34-/m0/s1.

What are the key properties of tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate has a molecular weight of 679.30 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is sourced from PubChem (CID 155008667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).