[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate

C14H13BrCl2N2O4 — CID 101029705

IUPAC[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1C[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)CO1
InChIInChI=1S/C14H13BrCl2N2O4/c1-21-14(20)23-6-8-2-7(5-22-8)19-12-4-10(17)9(16)3-11(12)18-13(19)15/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeySNAJEZHQYDIYMA-YUMQZZPRSA-N
MW424.08 g/mol
LogP4.22
Rot. Bonds3

About [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate

[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate (PubChem CID 101029705) has the molecular formula C14H13BrCl2N2O4 and a molecular weight of 424.08 g/mol. Its IUPAC name is [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate
PubChem CID101029705
Molecular FormulaC14H13BrCl2N2O4
Molecular Weight424.08 g/mol
Exact Mass421.94
IUPAC Name[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1C[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)CO1
InChIInChI=1S/C14H13BrCl2N2O4/c1-21-14(20)23-6-8-2-7(5-22-8)19-12-4-10(17)9(16)3-11(12)18-13(19)15/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeySNAJEZHQYDIYMA-YUMQZZPRSA-N
XLogP4.22
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-acetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl] acetate
CID 142636728
[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 15407222
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54404171
[(1S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 56610911
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166
(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol
CID 54429635
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 11456255
[(2S,3S,4S)-3,4-diacetyloxy-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 69318471
trans-(1R,2R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclohexan-1-ol
CID 23383155
2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 22995449
[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11169639

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate?
The IUPAC name of [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate (CID 101029705) is [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate is COC(=O)OC[C@@H]1C[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)CO1.
What is the InChIKey of [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate?
The InChIKey is SNAJEZHQYDIYMA-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H13BrCl2N2O4/c1-21-14(20)23-6-8-2-7(5-22-8)19-12-4-10(17)9(16)3-11(12)18-13(19)15/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate?
[(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate has a molecular weight of 424.08 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 101029705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).