benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C57H66B2Br2F2N4O8 — CID 159933356

IUPACbenzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccccc3F)cc2)OC1(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12.Oc1ccccc1F
InChIInChI=1S/C19H22BFO3.C18H17BrN4O2.C13H18BBrO2.C6H5FO.CH4/c1-18(2)19(3,4)24-20(23-18)15-11-9-14(10-12-15)13-22-17-8-6-5-7-16(17)21;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;7-5-3-1-2-4-6(5)8;/h5-12H,13H2,1-4H3;1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8H,9H2,1-4H3;1-4,8H;1H4/t;14-;;;/m.0.../s1
InChIKeyNZXQSDWUURTTAV-ONKSPNTESA-N
MW1154.60 g/mol
LogP12.72
Rot. Bonds9

About benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 159933356) has the molecular formula C57H66B2Br2F2N4O8 and a molecular weight of 1154.60 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID159933356
Molecular FormulaC57H66B2Br2F2N4O8
Molecular Weight1154.60 g/mol
Exact Mass1152.34
IUPAC Namebenzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccccc3F)cc2)OC1(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12.Oc1ccccc1F
InChIInChI=1S/C19H22BFO3.C18H17BrN4O2.C13H18BBrO2.C6H5FO.CH4/c1-18(2)19(3,4)24-20(23-18)15-11-9-14(10-12-15)13-22-17-8-6-5-7-16(17)21;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;7-5-3-1-2-4-6(5)8;/h5-12H,13H2,1-4H3;1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8H,9H2,1-4H3;1-4,8H;1H4/t;14-;;;/m.0.../s1
InChIKeyNZXQSDWUURTTAV-ONKSPNTESA-N
XLogP12.72
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.60
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 159933356) is benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccccc3F)cc2)OC1(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12.Oc1ccccc1F.
What is the InChIKey of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is NZXQSDWUURTTAV-ONKSPNTESA-N. The full InChI is InChI=1S/C19H22BFO3.C18H17BrN4O2.C13H18BBrO2.C6H5FO.CH4/c1-18(2)19(3,4)24-20(23-18)15-11-9-14(10-12-15)13-22-17-8-6-5-7-16(17)21;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;7-5-3-1-2-4-6(5)8;/h5-12H,13H2,1-4H3;1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8H,9H2,1-4H3;1-4,8H;1H4/t;14-;;;/m.0.../s1.
What are the key properties of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 1154.60 g/mol, XLogP of 12.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-fluorophenol;2-[4-[(2-fluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 159933356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).