trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate

C23H28BFN2O5 — CID 153297329

IUPACtrans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cnc(OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)cn1
InChIInChI=1S/C23H28BFN2O5/c1-6-29-21(28)17-10-16(17)19-11-27-20(12-26-19)30-13-14-9-15(7-8-18(14)25)24-31-22(2,3)23(4,5)32-24/h7-9,11-12,16-17H,6,10,13H2,1-5H3/t16-,17-/m0/s1
InChIKeyHKWJLPJIRNEEOP-IRXDYDNUSA-N
MW442.30 g/mol
LogP3.16
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate (PubChem CID 153297329) has the molecular formula C23H28BFN2O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate
PubChem CID153297329
Molecular FormulaC23H28BFN2O5
Molecular Weight442.30 g/mol
Exact Mass442.21
IUPAC Nametrans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cnc(OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)cn1
InChIInChI=1S/C23H28BFN2O5/c1-6-29-21(28)17-10-16(17)19-11-27-20(12-26-19)30-13-14-9-15(7-8-18(14)25)24-31-22(2,3)23(4,5)32-24/h7-9,11-12,16-17H,6,10,13H2,1-5H3/t16-,17-/m0/s1
InChIKeyHKWJLPJIRNEEOP-IRXDYDNUSA-N
XLogP3.16
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate (CID 153297329) is trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1cnc(OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)cn1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is HKWJLPJIRNEEOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28BFN2O5/c1-6-29-21(28)17-10-16(17)19-11-27-20(12-26-19)30-13-14-9-15(7-8-18(14)25)24-31-22(2,3)23(4,5)32-24/h7-9,11-12,16-17H,6,10,13H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 442.30 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[5-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 153297329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).