methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate

C14H15ClFN3O2 — CID 177312307

IUPACmethyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(CCl)n(C[C@@H]3CCN3)c2c1
InChIInChI=1S/C14H15ClFN3O2/c1-21-14(20)8-4-10(16)13-11(5-8)19(12(6-15)18-13)7-9-2-3-17-9/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyJMHZTNWWWSOJNW-VIFPVBQESA-N
MW311.74 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate

methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 177312307) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate
PubChem CID177312307
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(CCl)n(C[C@@H]3CCN3)c2c1
InChIInChI=1S/C14H15ClFN3O2/c1-21-14(20)8-4-10(16)13-11(5-8)19(12(6-15)18-13)7-9-2-3-17-9/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyJMHZTNWWWSOJNW-VIFPVBQESA-N
XLogP2.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 171776908
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 115509365
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 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 159306436
methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872296
ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
CID 145002118
ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 166089267
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate (CID 177312307) is methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(CCl)n(C[C@@H]3CCN3)c2c1.
What is the InChIKey of methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is JMHZTNWWWSOJNW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-21-14(20)8-4-10(16)13-11(5-8)19(12(6-15)18-13)7-9-2-3-17-9/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate?
methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 311.74 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-azetidin-2-yl]methyl]-2-(chloromethyl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 177312307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).