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

C20H24N2O7 — CID 10621232

IUPAC8-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
SMILESCCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)N2CCO[C@@]12C
InChIInChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-6-8-14(9-7-13)22(25)26)15(18(23)27-4)12(2)21-10-11-29-20(17,21)3/h6-9,16-17H,5,10-11H2,1-4H3/t16-,17-,20+/m1/s1
InChIKeyDDXZRHBKENJAPI-HLIPFELVSA-N
MW404.42 g/mol
LogP2.37
Rot. Bonds5

About 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

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 (PubChem CID 10621232) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID10621232
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name8-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
SMILESCCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)N2CCO[C@@]12C
InChIInChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-6-8-14(9-7-13)22(25)26)15(18(23)27-4)12(2)21-10-11-29-20(17,21)3/h6-9,16-17H,5,10-11H2,1-4H3/t16-,17-,20+/m1/s1
InChIKeyDDXZRHBKENJAPI-HLIPFELVSA-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 5,8a-dimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 71470887
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
CID 101207472
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)N2CCO[C@@]12C.
What is the InChIKey of 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?
The InChIKey is DDXZRHBKENJAPI-HLIPFELVSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-5-28-19(24)17-16(13-6-8-14(9-7-13)22(25)26)15(18(23)27-4)12(2)21-10-11-29-20(17,21)3/h6-9,16-17H,5,10-11H2,1-4H3/t16-,17-,20+/m1/s1.
What are the key properties of 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?
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 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 (7R,8S,8aS)-5,8a-dimethyl-7-(4-nitrophenyl)-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 10621232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).