tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C17H21ClN2O3 — CID 155090497

IUPACtert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyBGHNWJOTRMAJGU-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 155090497) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID155090497
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2c1
InChIInChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyBGHNWJOTRMAJGU-UHFFFAOYSA-N
XLogP3.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.52
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

2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 163230726
tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167432103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 155090497) is tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CCl)n(CC3CCO3)c2c1.
What is the InChIKey of tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is BGHNWJOTRMAJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).