tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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

C39H51BClF3N2O10 — CID 156746429

IUPACtert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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
SMILESCOc1c(F)c(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
InChIInChI=1S/C39H51BClF3N2O10/c1-36(2,3)53-34(48)24-20(42)14-13-18(30(24)50-10)15-23(40-55-22-17-19-16-21(38(19,7)8)39(22,9)56-40)45-33(47)29(46-35(49)54-37(4,5)6)25-26(41)31(51-11)32(52-12)28(44)27(25)43/h13-14,19,21-23,29H,15-17H2,1-12H3,(H,45,47)(H,46,49)/t19-,21-,22+,23-,29?,39-/m0/s1
InChIKeyBJTLZISMFLGFQA-RXLOSQPDSA-N
MW811.10 g/mol
LogP7.30
Rot. Bonds11

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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-5,6-difluoro-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 156746429) has the molecular formula C39H51BClF3N2O10 and a molecular weight of 811.10 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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 Nametert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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 CID156746429
Molecular FormulaC39H51BClF3N2O10
Molecular Weight811.10 g/mol
Exact Mass810.33
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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
SMILESCOc1c(F)c(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
InChIInChI=1S/C39H51BClF3N2O10/c1-36(2,3)53-34(48)24-20(42)14-13-18(30(24)50-10)15-23(40-55-22-17-19-16-21(38(19,7)8)39(22,9)56-40)45-33(47)29(46-35(49)54-37(4,5)6)25-26(41)31(51-11)32(52-12)28(44)27(25)43/h13-14,19,21-23,29H,15-17H2,1-12H3,(H,45,47)(H,46,49)/t19-,21-,22+,23-,29?,39-/m0/s1
InChIKeyBJTLZISMFLGFQA-RXLOSQPDSA-N
XLogP7.30
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.10
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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-5,6-difluoro-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 156746429) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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-5,6-difluoro-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-5,6-difluoro-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 COc1c(F)c(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-5,6-difluoro-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 BJTLZISMFLGFQA-RXLOSQPDSA-N. The full InChI is InChI=1S/C39H51BClF3N2O10/c1-36(2,3)53-34(48)24-20(42)14-13-18(30(24)50-10)15-23(40-55-22-17-19-16-21(38(19,7)8)39(22,9)56-40)45-33(47)29(46-35(49)54-37(4,5)6)25-26(41)31(51-11)32(52-12)28(44)27(25)43/h13-14,19,21-23,29H,15-17H2,1-12H3,(H,45,47)(H,46,49)/t19-,21-,22+,23-,29?,39-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5,6-difluoro-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-5,6-difluoro-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 811.10 g/mol, XLogP of 7.30, 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-5,6-difluoro-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 156746429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).