methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C15H15ClF2N2O4 — CID 171776908

IUPACmethyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nc(CCl)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C15H15ClF2N2O4/c1-22-14(21)8-4-10-13(11(5-8)24-15(17)18)19-12(6-16)20(10)7-9-2-3-23-9/h4-5,9,15H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMPURVVYNUUQCNS-VIFPVBQESA-N
MW360.74 g/mol
LogP2.95
Rot. Bonds6

About methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 171776908) has the molecular formula C15H15ClF2N2O4 and a molecular weight of 360.74 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID171776908
Molecular FormulaC15H15ClF2N2O4
Molecular Weight360.74 g/mol
Exact Mass360.07
IUPAC Namemethyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nc(CCl)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C15H15ClF2N2O4/c1-22-14(21)8-4-10-13(11(5-8)24-15(17)18)19-12(6-16)20(10)7-9-2-3-23-9/h4-5,9,15H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyMPURVVYNUUQCNS-VIFPVBQESA-N
XLogP2.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723
methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate
CID 177312307
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167494429
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517410
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 171776908) is methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(OC(F)F)c2nc(CCl)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is MPURVVYNUUQCNS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15ClF2N2O4/c1-22-14(21)8-4-10-13(11(5-8)24-15(17)18)19-12(6-16)20(10)7-9-2-3-23-9/h4-5,9,15H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 360.74 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 171776908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).