ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate

C11H14BrNO4 — CID 171898443

IUPACethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccnc(Br)c1
InChIInChI=1S/C11H14BrNO4/c1-2-17-10(15)6-8(14)11(16)7-3-4-13-9(12)5-7/h3-5,8,11,14,16H,2,6H2,1H3
InChIKeyJDPNJHSIEVTXOQ-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.19
Rot. Bonds5

About ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate

ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171898443) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171898443
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Nameethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccnc(Br)c1
InChIInChI=1S/C11H14BrNO4/c1-2-17-10(15)6-8(14)11(16)7-3-4-13-9(12)5-7/h3-5,8,11,14,16H,2,6H2,1H3
InChIKeyJDPNJHSIEVTXOQ-UHFFFAOYSA-N
XLogP1.19
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
CID 175797647
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate (CID 171898443) is ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccnc(Br)c1.
What is the InChIKey of ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is JDPNJHSIEVTXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-2-17-10(15)6-8(14)11(16)7-3-4-13-9(12)5-7/h3-5,8,11,14,16H,2,6H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 304.14 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).