methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate

C11H15NO5 — CID 171895362

IUPACmethyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cncc(CO)c1
InChIInChI=1S/C11H15NO5/c1-17-10(15)3-9(14)11(16)8-2-7(6-13)4-12-5-8/h2,4-5,9,11,13-14,16H,3,6H2,1H3
InChIKeyNZTVOYQGRYWNBC-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.47
Rot. Bonds5

About methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate

methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate (PubChem CID 171895362) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
PubChem CID171895362
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cncc(CO)c1
InChIInChI=1S/C11H15NO5/c1-17-10(15)3-9(14)11(16)8-2-7(6-13)4-12-5-8/h2,4-5,9,11,13-14,16H,3,6H2,1H3
InChIKeyNZTVOYQGRYWNBC-UHFFFAOYSA-N
XLogP-0.47
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
methyl 2-(5-propan-2-yl-3-pyridinyl)acetate
CID 20824070
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate (CID 171895362) is methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate is COC(=O)CC(O)C(O)c1cncc(CO)c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate?
The InChIKey is NZTVOYQGRYWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-17-10(15)3-9(14)11(16)8-2-7(6-13)4-12-5-8/h2,4-5,9,11,13-14,16H,3,6H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate?
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate has a molecular weight of 241.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate is sourced from PubChem (CID 171895362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).