tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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

C37H49BClFN2O9 — CID 156746668

IUPACtert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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
SMILESCOc1c(C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2cc(F)c(O)c(Cl)c2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BClFN2O9/c1-34(2,3)48-32(45)22-13-11-12-19(30(22)47-10)16-27(38-50-26-18-21-17-25(36(21,7)8)37(26,9)51-38)41-31(44)28(42-33(46)49-35(4,5)6)20-14-23(39)29(43)24(40)15-20/h11-15,21,25-28,43H,16-18H2,1-10H3,(H,41,44)(H,42,46)/t21-,25-,26+,27-,28?,37-/m0/s1
InChIKeyOWJIYBOUTNBFGX-PRVGBGLISA-N
MW731.07 g/mol
LogP6.71
Rot. Bonds9

About tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 156746668) has the molecular formula C37H49BClFN2O9 and a molecular weight of 731.07 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 CID156746668
Molecular FormulaC37H49BClFN2O9
Molecular Weight731.07 g/mol
Exact Mass730.32
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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
SMILESCOc1c(C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2cc(F)c(O)c(Cl)c2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BClFN2O9/c1-34(2,3)48-32(45)22-13-11-12-19(30(22)47-10)16-27(38-50-26-18-21-17-25(36(21,7)8)37(26,9)51-38)41-31(44)28(42-33(46)49-35(4,5)6)20-14-23(39)29(43)24(40)15-20/h11-15,21,25-28,43H,16-18H2,1-10H3,(H,41,44)(H,42,46)/t21-,25-,26+,27-,28?,37-/m0/s1
InChIKeyOWJIYBOUTNBFGX-PRVGBGLISA-N
XLogP6.71
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 156746668) is tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 COc1c(C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2cc(F)c(O)c(Cl)c2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 OWJIYBOUTNBFGX-PRVGBGLISA-N. The full InChI is InChI=1S/C37H49BClFN2O9/c1-34(2,3)48-32(45)22-13-11-12-19(30(22)47-10)16-27(38-50-26-18-21-17-25(36(21,7)8)37(26,9)51-38)41-31(44)28(42-33(46)49-35(4,5)6)20-14-23(39)29(43)24(40)15-20/h11-15,21,25-28,43H,16-18H2,1-10H3,(H,41,44)(H,42,46)/t21-,25-,26+,27-,28?,37-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 731.07 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)-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 156746668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).