methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate

C17H21N3O4 — CID 170270531

IUPACmethyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate
SMILESCOC(=O)CNCc1nc2ccc(C(C)=O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C17H21N3O4/c1-11(21)12-3-4-14-15(7-12)20(10-13-5-6-24-13)16(19-14)8-18-9-17(22)23-2/h3-4,7,13,18H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyNGDPUOCUKJXJEZ-ZDUSSCGKSA-N
MW331.37 g/mol
LogP1.29
Rot. Bonds7

About methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate

methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate (PubChem CID 170270531) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate
PubChem CID170270531
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate
SMILESCOC(=O)CNCc1nc2ccc(C(C)=O)cc2n1C[C@@H]1CCO1
InChIInChI=1S/C17H21N3O4/c1-11(21)12-3-4-14-15(7-12)20(10-13-5-6-24-13)16(19-14)8-18-9-17(22)23-2/h3-4,7,13,18H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyNGDPUOCUKJXJEZ-ZDUSSCGKSA-N
XLogP1.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate with MolForge

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Related Compounds

1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
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
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
6-[1-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 164959637
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate (CID 170270531) is methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate is COC(=O)CNCc1nc2ccc(C(C)=O)cc2n1C[C@@H]1CCO1.
What is the InChIKey of methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate?
The InChIKey is NGDPUOCUKJXJEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(21)12-3-4-14-15(7-12)20(10-13-5-6-24-13)16(19-14)8-18-9-17(22)23-2/h3-4,7,13,18H,5-6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate?
methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate has a molecular weight of 331.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate is sourced from PubChem (CID 170270531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).