tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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

C43H57BClF2N5O10 — CID 166142269

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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 166142269) has the molecular formula C43H57BClF2N5O10 and a molecular weight of 888.21 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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: 166142269
• Molecular Formula: C43H57BClF2N5O10
• Molecular Weight: 888.21 g/mol
• Exact Mass: 887.39
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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: COc1c(F)cc(C(NC(=O)N2CCN(C3CCNCC3)C2=O)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/C43H57BClF2N5O10/c1-41(2,3)60-38(54)31-26(46)11-10-22(34(31)57-7)18-30(44-61-29-20-23-19-28(42(23,4)5)43(29,6)62-44)49-37(53)33(25-21-27(47)35(58-8)36(59-9)32(25)45)50-39(55)52-17-16-51(40(52)56)24-12-14-48-15-13-24/h10-11,21,23-24,28-30,33,48H,12-20H2,1-9H3,(H,49,53)(H,50,55)/t23-,28-,29+,30-,33?,43-/m0/s1
• InChIKey: WJJKGJDZKOHARL-HXKRMHEKSA-N
• XLogP: 5.83
• TPSA: 166.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.21
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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 166142269) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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)cc(C(NC(=O)N2CCN(C3CCNCC3)C2=O)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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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 WJJKGJDZKOHARL-HXKRMHEKSA-N. The full InChI is InChI=1S/C43H57BClF2N5O10/c1-41(2,3)60-38(54)31-26(46)11-10-22(34(31)57-7)18-30(44-61-29-20-23-19-28(42(23,4)5)43(29,6)62-44)49-37(53)33(25-21-27(47)35(58-8)36(59-9)32(25)45)50-39(55)52-17-16-51(40(52)56)24-12-14-48-15-13-24/h10-11,21,23-24,28-30,33,48H,12-20H2,1-9H3,(H,49,53)(H,50,55)/t23-,28-,29+,30-,33?,43-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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 888.21 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[(2-oxo-3-piperidin-4-ylimidazolidine-1-carbonyl)amino]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 166142269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).