ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate

C12H14BrNO5 — CID 75494413

IUPACethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H14BrNO5/c1-3-18-12(17)8(2)19-11(16)7-14-6-9(13)4-5-10(14)15/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyAXTWBJDBXUQLQZ-QMMMGPOBSA-N
MW332.15 g/mol
LogP1.11
Rot. Bonds5

About ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate

ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate (PubChem CID 75494413) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate
PubChem CID75494413
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Nameethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H14BrNO5/c1-3-18-12(17)8(2)19-11(16)7-14-6-9(13)4-5-10(14)15/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyAXTWBJDBXUQLQZ-QMMMGPOBSA-N
XLogP1.11
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate (CID 75494413) is ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate is CCOC(=O)[C@H](C)OC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate?
The InChIKey is AXTWBJDBXUQLQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-3-18-12(17)8(2)19-11(16)7-14-6-9(13)4-5-10(14)15/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate?
ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate has a molecular weight of 332.15 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]oxypropanoate is sourced from PubChem (CID 75494413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).