tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate

C38H51BClFN2O9 — CID 156746523

IUPACtert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate
SMILESCOc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1Cl
InChIInChI=1S/C38H51BClFN2O9/c1-35(2,3)49-33(45)22-14-12-13-20(31(22)48-11)15-29(39-51-28-17-21-16-27(37(21,7)8)38(28,9)52-39)42-32(44)30(43-34(46)50-36(4,5)6)23-18-24(40)26(47-10)19-25(23)41/h12-14,18-19,21,27-30H,15-17H2,1-11H3,(H,42,44)(H,43,46)/t21-,27-,28+,29-,30?,38-/m0/s1
InChIKeyLVVHECMRKFIMBQ-FINTZQDISA-N
MW745.09 g/mol
LogP7.01
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate (PubChem CID 156746523) has the molecular formula C38H51BClFN2O9 and a molecular weight of 745.09 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate
PubChem CID156746523
Molecular FormulaC38H51BClFN2O9
Molecular Weight745.09 g/mol
Exact Mass744.34
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate
SMILESCOc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1Cl
InChIInChI=1S/C38H51BClFN2O9/c1-35(2,3)49-33(45)22-14-12-13-20(31(22)48-11)15-29(39-51-28-17-21-16-27(37(21,7)8)38(28,9)52-39)42-32(44)30(43-34(46)50-36(4,5)6)23-18-24(40)26(47-10)19-25(23)41/h12-14,18-19,21,27-30H,15-17H2,1-11H3,(H,42,44)(H,43,46)/t21-,27-,28+,29-,30?,38-/m0/s1
InChIKeyLVVHECMRKFIMBQ-FINTZQDISA-N
XLogP7.01
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.09
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate (CID 156746523) is tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate is COc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1Cl.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate?
The InChIKey is LVVHECMRKFIMBQ-FINTZQDISA-N. The full InChI is InChI=1S/C38H51BClFN2O9/c1-35(2,3)49-33(45)22-14-12-13-20(31(22)48-11)15-29(39-51-28-17-21-16-27(37(21,7)8)38(28,9)52-39)42-32(44)30(43-34(46)50-36(4,5)6)23-18-24(40)26(47-10)19-25(23)41/h12-14,18-19,21,27-30H,15-17H2,1-11H3,(H,42,44)(H,43,46)/t21-,27-,28+,29-,30?,38-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate has a molecular weight of 745.09 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(5-chloro-2-fluoro-4-methoxyphenyl)-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]-2-methoxybenzoate is sourced from PubChem (CID 156746523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).