2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid

C13H16N2O4 — CID 95735437

IUPAC2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILESCC[C@@H](O)Cn1c(=O)n(CC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4/c1-2-9(16)7-14-10-5-3-4-6-11(10)15(13(14)19)8-12(17)18/h3-6,9,16H,2,7-8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyOQWUYODNWNRNRH-SECBINFHSA-N
MW264.28 g/mol
LogP0.66
Rot. Bonds5

About 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid

2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 95735437) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID95735437
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILESCC[C@@H](O)Cn1c(=O)n(CC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4/c1-2-9(16)7-14-10-5-3-4-6-11(10)15(13(14)19)8-12(17)18/h3-6,9,16H,2,7-8H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyOQWUYODNWNRNRH-SECBINFHSA-N
XLogP0.66
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-bis(2-hydroxybutyl)-4-methylbenzimidazol-2-one
CID 23077105
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
1-ethyl-3-(2-ethylbutyl)benzimidazol-2-one
CID 116621288
1-ethyl-3-(3-methyl-2-oxobutyl)benzimidazol-2-one
CID 79395758
ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
CID 82776970
1-methyl-3-(2-oxobutyl)benzimidazol-2-one
CID 62041240
1-(2-aminobutyl)-3-ethylbenzimidazol-2-one
CID 82168070
1-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 39984194
3-[(2S)-3-[3-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-2-oxobenzimidazol-1-yl]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 40593052
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
1-ethyl-3-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]benzimidazol-2-one
CID 52566005

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid (CID 95735437) is 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid is CC[C@@H](O)Cn1c(=O)n(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is OQWUYODNWNRNRH-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-9(16)7-14-10-5-3-4-6-11(10)15(13(14)19)8-12(17)18/h3-6,9,16H,2,7-8H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 95735437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).