ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate

C12H16N2O5 — CID 59099702

IUPACethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate
SMILESCCOC(=O)C[C@H](C)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H16N2O5/c1-3-19-11(15)7-9(2)8-13-6-4-5-10(12(13)16)14(17)18/h4-6,9H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyJYJUXHVNOAVHJE-VIFPVBQESA-N
MW268.27 g/mol
LogP1.35
Rot. Bonds6

About ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate

ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate (PubChem CID 59099702) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate
PubChem CID59099702
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate
SMILESCCOC(=O)C[C@H](C)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H16N2O5/c1-3-19-11(15)7-9(2)8-13-6-4-5-10(12(13)16)14(17)18/h4-6,9H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyJYJUXHVNOAVHJE-VIFPVBQESA-N
XLogP1.35
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate?
The IUPAC name of ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate (CID 59099702) is ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate.
What is the SMILES notation for ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate?
The canonical SMILES for ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate is CCOC(=O)C[C@H](C)Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate?
The InChIKey is JYJUXHVNOAVHJE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-19-11(15)7-9(2)8-13-6-4-5-10(12(13)16)14(17)18/h4-6,9H,3,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate?
ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate has a molecular weight of 268.27 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methyl-4-(3-nitro-2-oxo-1-pyridinyl)butanoate is sourced from PubChem (CID 59099702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).