methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate

C17H17N3O3 — CID 25343352

IUPACmethyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@@H](Cn1cnc2ccccc21)[C@H](O)c1ccncc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)13(16(21)12-6-8-18-9-7-12)10-20-11-19-14-4-2-3-5-15(14)20/h2-9,11,13,16,21H,10H2,1H3/t13-,16+/m0/s1
InChIKeyFCPHRZKTXCJTOR-XJKSGUPXSA-N
MW311.34 g/mol
LogP1.95
Rot. Bonds5

About methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate

methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate (PubChem CID 25343352) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate
PubChem CID25343352
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCOC(=O)[C@@H](Cn1cnc2ccccc21)[C@H](O)c1ccncc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)13(16(21)12-6-8-18-9-7-12)10-20-11-19-14-4-2-3-5-15(14)20/h2-9,11,13,16,21H,10H2,1H3/t13-,16+/m0/s1
InChIKeyFCPHRZKTXCJTOR-XJKSGUPXSA-N
XLogP1.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate (CID 25343352) is methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate is COC(=O)[C@@H](Cn1cnc2ccccc21)[C@H](O)c1ccncc1.
What is the InChIKey of methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate?
The InChIKey is FCPHRZKTXCJTOR-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)13(16(21)12-6-8-18-9-7-12)10-20-11-19-14-4-2-3-5-15(14)20/h2-9,11,13,16,21H,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate?
methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate has a molecular weight of 311.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 25343352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).