8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate

C20H24N2O7 — CID 71470887

IUPAC8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)N2CCOC12C
InChIInChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-7-6-8-14(11-13)22(25)26)15(18(23)27-4)12(2)21-9-10-29-20(17,21)3/h6-8,11,16-17H,5,9-10H2,1-4H3
InChIKeyDALCWFLHLPLCKX-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.37
Rot. Bonds5

About 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate

8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 71470887) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID71470887
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)N2CCOC12C
InChIInChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-7-6-8-14(11-13)22(25)26)15(18(23)27-4)12(2)21-9-10-29-20(17,21)3/h6-8,11,16-17H,5,9-10H2,1-4H3
InChIKeyDALCWFLHLPLCKX-UHFFFAOYSA-N
XLogP2.37
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

8-O-ethyl 6-O-methyl (7R,8S,8aS)-5,8a-dimethyl-7-(4-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 10621232
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 69492439
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 71470887) is 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)N2CCOC12C.
What is the InChIKey of 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is DALCWFLHLPLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-7-6-8-14(11-13)22(25)26)15(18(23)27-4)12(2)21-9-10-29-20(17,21)3/h6-8,11,16-17H,5,9-10H2,1-4H3.
What are the key properties of 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate?
8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 6-O-methyl 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 71470887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).