tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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

C41H49BClFN2O9 — CID 156746486

IUPACtert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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
SMILESCOc1ccc(/C(=N\OCc2ccccc2)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/C41H49BClFN2O9/c1-39(2,3)53-38(48)32-27(44)17-15-24(35(32)50-8)19-31(42-54-30-21-25-20-29(40(25,4)5)41(30,6)55-42)45-37(47)34(46-52-22-23-13-11-10-12-14-23)26-16-18-28(49-7)36(51-9)33(26)43/h10-18,25,29-31H,19-22H2,1-9H3,(H,45,47)/b46-34+/t25-,29-,30+,31-,41-/m0/s1
InChIKeyBUHKPHYOUOFFSO-KKXBEFSYSA-N
MW779.11 g/mol
LogP7.38
Rot. Bonds13

About tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 156746486) has the molecular formula C41H49BClFN2O9 and a molecular weight of 779.11 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 CID156746486
Molecular FormulaC41H49BClFN2O9
Molecular Weight779.11 g/mol
Exact Mass778.32
IUPAC Nametert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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
SMILESCOc1ccc(/C(=N\OCc2ccccc2)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/C41H49BClFN2O9/c1-39(2,3)53-38(48)32-27(44)17-15-24(35(32)50-8)19-31(42-54-30-21-25-20-29(40(25,4)5)41(30,6)55-42)45-37(47)34(46-52-22-23-13-11-10-12-14-23)26-16-18-28(49-7)36(51-9)33(26)43/h10-18,25,29-31H,19-22H2,1-9H3,(H,45,47)/b46-34+/t25-,29-,30+,31-,41-/m0/s1
InChIKeyBUHKPHYOUOFFSO-KKXBEFSYSA-N
XLogP7.38
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 156746486) is tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 COc1ccc(/C(=N\OCc2ccccc2)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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 BUHKPHYOUOFFSO-KKXBEFSYSA-N. The full InChI is InChI=1S/C41H49BClFN2O9/c1-39(2,3)53-38(48)32-27(44)17-15-24(35(32)50-8)19-31(42-54-30-21-25-20-29(40(25,4)5)41(30,6)55-42)45-37(47)34(46-52-22-23-13-11-10-12-14-23)26-16-18-28(49-7)36(51-9)33(26)43/h10-18,25,29-31H,19-22H2,1-9H3,(H,45,47)/b46-34+/t25-,29-,30+,31-,41-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 779.11 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[(2E)-2-(2-chloro-3,4-dimethoxyphenyl)-2-phenylmethoxyiminoacetyl]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 156746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).