2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid

C16H19ClN2O3 — CID 175517448

IUPAC2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,15(20)21)10-3-4-12-13(7-10)19(14(8-17)18-12)9-11-5-6-22-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyACUJIUOAEDLCNY-NSHDSACASA-N
MW322.79 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid

2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid (PubChem CID 175517448) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
PubChem CID175517448
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,15(20)21)10-3-4-12-13(7-10)19(14(8-17)18-12)9-11-5-6-22-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyACUJIUOAEDLCNY-NSHDSACASA-N
XLogP2.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 175517332
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517410
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid (CID 175517448) is 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid?
The InChIKey is ACUJIUOAEDLCNY-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-16(2,15(20)21)10-3-4-12-13(7-10)19(14(8-17)18-12)9-11-5-6-22-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid?
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid has a molecular weight of 322.79 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175517448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).