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

C13H13ClN2O3 — CID 175836767

IUPACchloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESO=C(OCCl)c1ccc2ncn(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C13H13ClN2O3/c14-7-19-13(17)9-1-2-11-12(5-9)16(8-15-11)6-10-3-4-18-10/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyGGBQSMCTFVXHFK-JTQLQIEISA-N
MW280.71 g/mol
LogP2.18
Rot. Bonds4

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

chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175836767) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID175836767
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namechloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESO=C(OCCl)c1ccc2ncn(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C13H13ClN2O3/c14-7-19-13(17)9-1-2-11-12(5-9)16(8-15-11)6-10-3-4-18-10/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyGGBQSMCTFVXHFK-JTQLQIEISA-N
XLogP2.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.18
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

methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-(oxetan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 151354727
chloromethyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176665037
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
1-(oxan-2-ylmethyl)benzimidazol-5-amine
CID 62506253
7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175894977

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175836767) is chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is O=C(OCCl)c1ccc2ncn(C[C@@H]3CCO3)c2c1.
What is the InChIKey of chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is GGBQSMCTFVXHFK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-7-19-13(17)9-1-2-11-12(5-9)16(8-15-11)6-10-3-4-18-10/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1.
What are the key properties of chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175836767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).