tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

C39H52BClF2N2O10 — CID 156746554

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (PubChem CID 156746554) has the molecular formula C39H52BClF2N2O10 and a molecular weight of 793.11 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
• PubChem CID: 156746554
• Molecular Formula: C39H52BClF2N2O10
• Molecular Weight: 793.11 g/mol
• Exact Mass: 792.34
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
• SMILES: COc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
• InChI: InChI=1S/C39H52BClF2N2O10/c1-36(2,3)52-34(47)28-21(42)14-13-19(31(28)50-11)15-26(40-54-25-17-20-16-24(38(20,7)8)39(25,9)55-40)44-33(46)30(45-35(48)53-37(4,5)6)27-22(43)18-23(49-10)32(51-12)29(27)41/h13-14,18,20,24-26,30H,15-17H2,1-12H3,(H,44,46)(H,45,48)/t20-,24-,25+,26-,30?,39-/m0/s1
• InChIKey: BYLSGIURMMWQNQ-IUXGXEQSSA-N
• XLogP: 7.16
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.11
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (CID 156746554) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is COc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC.

What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The InChIKey is BYLSGIURMMWQNQ-IUXGXEQSSA-N. The full InChI is InChI=1S/C39H52BClF2N2O10/c1-36(2,3)52-34(47)28-21(42)14-13-19(31(28)50-11)15-26(40-54-25-17-20-16-24(38(20,7)8)39(25,9)55-40)44-33(46)30(45-35(48)53-37(4,5)6)27-22(43)18-23(49-10)32(51-12)29(27)41/h13-14,18,20,24-26,30H,15-17H2,1-12H3,(H,44,46)(H,45,48)/t20-,24-,25+,26-,30?,39-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate has a molecular weight of 793.11 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-(2-chloro-6-fluoro-3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 156746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).