ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate

C11H14ClNO4 — CID 171896863

IUPACethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccncc1Cl
InChIInChI=1S/C11H14ClNO4/c1-2-17-10(15)5-9(14)11(16)7-3-4-13-6-8(7)12/h3-4,6,9,11,14,16H,2,5H2,1H3
InChIKeyGRNHGDXJSMKXCF-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.08
Rot. Bonds5

About ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate

ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171896863) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171896863
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Nameethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccncc1Cl
InChIInChI=1S/C11H14ClNO4/c1-2-17-10(15)5-9(14)11(16)7-3-4-13-6-8(7)12/h3-4,6,9,11,14,16H,2,5H2,1H3
InChIKeyGRNHGDXJSMKXCF-UHFFFAOYSA-N
XLogP1.08
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
methyl 3-amino-3-(3-chloro-4-pyridinyl)propanoate
CID 165494271
3-amino-1-(3-chloro-4-pyridinyl)-2-methylpropan-1-ol
CID 165445125
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171897131
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844
1-(3-chloro-4-pyridinyl)propan-1-ol
CID 105088541
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate (CID 171896863) is ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccncc1Cl.
What is the InChIKey of ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is GRNHGDXJSMKXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-2-17-10(15)5-9(14)11(16)7-3-4-13-6-8(7)12/h3-4,6,9,11,14,16H,2,5H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate?
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 259.69 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).