sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate

C10H14NNaO3 — CID 23674500

IUPACsodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-].[Na+]
InChIInChI=1S/C10H15NO3.Na/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+1/p-1/t5-,8-;/m0./s1
InChIKeyGNZBHOOZDKNFTO-XMLTWROESA-M
MW219.22 g/mol
LogP-3.26
Rot. Bonds3

About sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate

sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate (PubChem CID 23674500) has the molecular formula C10H14NNaO3 and a molecular weight of 219.22 g/mol. Its IUPAC name is sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate.

Molecular Properties

Compound Namesodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate
PubChem CID23674500
Molecular FormulaC10H14NNaO3
Molecular Weight219.22 g/mol
Exact Mass219.09
IUPAC Namesodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate
SMILESCC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-].[Na+]
InChIInChI=1S/C10H15NO3.Na/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+1/p-1/t5-,8-;/m0./s1
InChIKeyGNZBHOOZDKNFTO-XMLTWROESA-M
XLogP-3.26
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-3.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate?
The IUPAC name of sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate (CID 23674500) is sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate.
What is the SMILES notation for sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate?
The canonical SMILES for sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate is CC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-].[Na+].
What is the InChIKey of sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate?
The InChIKey is GNZBHOOZDKNFTO-XMLTWROESA-M. The full InChI is InChI=1S/C10H15NO3.Na/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h5,8,13H,4H2,1-3H3,(H,11,14);/q;+1/p-1/t5-,8-;/m0./s1.
What are the key properties of sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate?
sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate has a molecular weight of 219.22 g/mol, XLogP of -3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-4-acetyl-2-[(2S)-butan-2-yl]-5-oxo-1,2-dihydropyrrol-3-olate is sourced from PubChem (CID 23674500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).