(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one

C13H16N2O2 — CID 166448813

IUPAC(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-9(10(2)16)13(17)7-15-8-14-11-5-3-4-6-12(11)15/h3-6,8-9,13,17H,7H2,1-2H3/t9-,13+/m1/s1
InChIKeyDIEOUFOOKOBDDW-RNCFNFMXSA-N
MW232.28 g/mol
LogP1.62
Rot. Bonds4

About (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one

(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one (PubChem CID 166448813) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one
PubChem CID166448813
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](O)Cn1cnc2ccccc21
InChIInChI=1S/C13H16N2O2/c1-9(10(2)16)13(17)7-15-8-14-11-5-3-4-6-12(11)15/h3-6,8-9,13,17H,7H2,1-2H3/t9-,13+/m1/s1
InChIKeyDIEOUFOOKOBDDW-RNCFNFMXSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
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1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol
CID 105110467
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
2-acetamido-3-(benzimidazol-1-yl)propanoic acid
CID 64583290
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
2-(benzimidazol-1-yl)ethyl 2-methylpropanoate
CID 166930267
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81064314
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one?
The IUPAC name of (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one (CID 166448813) is (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one?
The canonical SMILES for (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one is CC(=O)[C@@H](C)[C@@H](O)Cn1cnc2ccccc21.
What is the InChIKey of (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one?
The InChIKey is DIEOUFOOKOBDDW-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(10(2)16)13(17)7-15-8-14-11-5-3-4-6-12(11)15/h3-6,8-9,13,17H,7H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one?
(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 166448813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).