methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate

C12H17NO5 — CID 171895710

IUPACmethyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOc1ccc(C(O)C(O)CC(=O)OC)cn1
InChIInChI=1S/C12H17NO5/c1-3-18-10-5-4-8(7-13-10)12(16)9(14)6-11(15)17-2/h4-5,7,9,12,14,16H,3,6H2,1-2H3
InChIKeyWLDMPGRPBACOSQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.44
Rot. Bonds6

About methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate

methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171895710) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171895710
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOc1ccc(C(O)C(O)CC(=O)OC)cn1
InChIInChI=1S/C12H17NO5/c1-3-18-10-5-4-8(7-13-10)12(16)9(14)6-11(15)17-2/h4-5,7,9,12,14,16H,3,6H2,1-2H3
InChIKeyWLDMPGRPBACOSQ-UHFFFAOYSA-N
XLogP0.44
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899294
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171895993
3-amino-1-(6-ethoxy-3-pyridinyl)propane-1,2-diol
CID 170828157
1-(6-ethoxy-3-pyridinyl)butane-1,2,4-triol
CID 171872420
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171895710) is methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate is CCOc1ccc(C(O)C(O)CC(=O)OC)cn1.
What is the InChIKey of methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is WLDMPGRPBACOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-10-5-4-8(7-13-10)12(16)9(14)6-11(15)17-2/h4-5,7,9,12,14,16H,3,6H2,1-2H3.
What are the key properties of methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate?
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 255.27 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).