3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate

C15H20N2O6 — CID 129408312

IUPAC3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
SMILESCCOC(=O)[C@H](C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])nc1C
InChIInChI=1S/C15H20N2O6/c1-6-22-13(18)12(14(19)23-15(3,4)5)10-7-8-11(17(20)21)16-9(10)2/h7-8,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyCKCNXZTWWGIHAB-GFCCVEGCSA-N
MW324.33 g/mol
LogP2.29
Rot. Bonds5

About 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate

3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate (PubChem CID 129408312) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
PubChem CID129408312
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
SMILESCCOC(=O)[C@H](C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])nc1C
InChIInChI=1S/C15H20N2O6/c1-6-22-13(18)12(14(19)23-15(3,4)5)10-7-8-11(17(20)21)16-9(10)2/h7-8,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyCKCNXZTWWGIHAB-GFCCVEGCSA-N
XLogP2.29
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate (CID 129408312) is 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate is CCOC(=O)[C@H](C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])nc1C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate?
The InChIKey is CKCNXZTWWGIHAB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-6-22-13(18)12(14(19)23-15(3,4)5)10-7-8-11(17(20)21)16-9(10)2/h7-8,12H,6H2,1-5H3/t12-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate?
3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate has a molecular weight of 324.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate is sourced from PubChem (CID 129408312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).