methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

C15H17ClN2O3 — CID 175589218

IUPACmethyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCl)n2C[C@@H]1CCCO1
InChIInChI=1S/C15H17ClN2O3/c1-20-15(19)10-4-5-13-12(7-10)17-14(8-16)18(13)9-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyHTRWTNAQZJMORL-NSHDSACASA-N
MW308.76 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175589218) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID175589218
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCl)n2C[C@@H]1CCCO1
InChIInChI=1S/C15H17ClN2O3/c1-20-15(19)10-4-5-13-12(7-10)17-14(8-16)18(13)9-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyHTRWTNAQZJMORL-NSHDSACASA-N
XLogP2.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
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
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856893
2-(chloromethyl)-5-fluoro-6-methoxy-1-(oxan-2-ylmethyl)benzimidazole
CID 63598792

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175589218) is methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(CCl)n2C[C@@H]1CCCO1.
What is the InChIKey of methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is HTRWTNAQZJMORL-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-20-15(19)10-4-5-13-12(7-10)17-14(8-16)18(13)9-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175589218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).