methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate

C13H16N2O5 — CID 162478757

IUPACmethyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)[C@H](CC1CC1)n1ccc(C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(12(16)11(8)15(18)19)10(13(17)20-2)7-9-3-4-9/h5-6,9-10H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyLLYHMYSBRWRRDH-JTQLQIEISA-N
MW280.28 g/mol
LogP1.58
Rot. Bonds5

About methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate

methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate (PubChem CID 162478757) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate
PubChem CID162478757
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate
SMILESCOC(=O)[C@H](CC1CC1)n1ccc(C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(12(16)11(8)15(18)19)10(13(17)20-2)7-9-3-4-9/h5-6,9-10H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyLLYHMYSBRWRRDH-JTQLQIEISA-N
XLogP1.58
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.58
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 methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate?
The IUPAC name of methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate (CID 162478757) is methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate?
The canonical SMILES for methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate is COC(=O)[C@H](CC1CC1)n1ccc(C)c([N+](=O)[O-])c1=O.
What is the InChIKey of methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate?
The InChIKey is LLYHMYSBRWRRDH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-6-14(12(16)11(8)15(18)19)10(13(17)20-2)7-9-3-4-9/h5-6,9-10H,3-4,7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate?
methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate has a molecular weight of 280.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopropyl-2-(4-methyl-3-nitro-2-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 162478757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).