tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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

C34H44BF3N2O8 — CID 156746376

IUPACtert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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
SMILESCOc1cc(F)c(C(N)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(F)c1OC
InChIInChI=1S/C34H44BF3N2O8/c1-32(2,3)46-31(42)25-18(36)11-10-16(28(25)44-8)12-23(35-47-22-14-17-13-21(33(17,4)5)34(22,6)48-35)40-30(41)27(39)24-19(37)15-20(43-7)29(45-9)26(24)38/h10-11,15,17,21-23,27H,12-14,39H2,1-9H3,(H,40,41)/t17-,21-,22+,23-,27?,34-/m0/s1
InChIKeyJTFMUYXHNHIYAY-HEYKKQFNSA-N
MW676.54 g/mol
LogP5.08
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 156746376) has the molecular formula C34H44BF3N2O8 and a molecular weight of 676.54 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 CID156746376
Molecular FormulaC34H44BF3N2O8
Molecular Weight676.54 g/mol
Exact Mass676.31
IUPAC Nametert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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
SMILESCOc1cc(F)c(C(N)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(F)c1OC
InChIInChI=1S/C34H44BF3N2O8/c1-32(2,3)46-31(42)25-18(36)11-10-16(28(25)44-8)12-23(35-47-22-14-17-13-21(33(17,4)5)34(22,6)48-35)40-30(41)27(39)24-19(37)15-20(43-7)29(45-9)26(24)38/h10-11,15,17,21-23,27H,12-14,39H2,1-9H3,(H,40,41)/t17-,21-,22+,23-,27?,34-/m0/s1
InChIKeyJTFMUYXHNHIYAY-HEYKKQFNSA-N
XLogP5.08
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.54
LogP ≤ 55.08
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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 156746376) is tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 COc1cc(F)c(C(N)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(F)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 JTFMUYXHNHIYAY-HEYKKQFNSA-N. The full InChI is InChI=1S/C34H44BF3N2O8/c1-32(2,3)46-31(42)25-18(36)11-10-16(28(25)44-8)12-23(35-47-22-14-17-13-21(33(17,4)5)34(22,6)48-35)40-30(41)27(39)24-19(37)15-20(43-7)29(45-9)26(24)38/h10-11,15,17,21-23,27H,12-14,39H2,1-9H3,(H,40,41)/t17-,21-,22+,23-,27?,34-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 676.54 g/mol, XLogP of 5.08, 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-amino-2-(2,6-difluoro-3,4-dimethoxyphenyl)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 156746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).