8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate

C21H27NO6 — CID 134846111

IUPAC8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
SMILESCCOC(=O)[C@@]12CCCCN1[C@H](c1ccccc1)C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C21H27NO6/c1-4-28-20(25)21-12-8-9-13-22(21)17(14-10-6-5-7-11-14)15(18(23)26-2)16(21)19(24)27-3/h5-7,10-11,15-17H,4,8-9,12-13H2,1-3H3/t15?,16?,17-,21+/m1/s1
InChIKeyITBSRMMSRSFOLS-NOKFLLHDSA-N
MW389.45 g/mol
LogP2.11
Rot. Bonds5

About 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate

8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate (PubChem CID 134846111) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate.

Molecular Properties

Compound Name8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
PubChem CID134846111
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
SMILESCCOC(=O)[C@@]12CCCCN1[C@H](c1ccccc1)C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C21H27NO6/c1-4-28-20(25)21-12-8-9-13-22(21)17(14-10-6-5-7-11-14)15(18(23)26-2)16(21)19(24)27-3/h5-7,10-11,15-17H,4,8-9,12-13H2,1-3H3/t15?,16?,17-,21+/m1/s1
InChIKeyITBSRMMSRSFOLS-NOKFLLHDSA-N
XLogP2.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate with MolForge

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Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
trimethyl (2S,3R,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 59045128
Dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127

Frequently Asked Questions

What is the IUPAC name of 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The IUPAC name of 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate (CID 134846111) is 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate.
What is the SMILES notation for 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The canonical SMILES for 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate is CCOC(=O)[C@@]12CCCCN1[C@H](c1ccccc1)C(C(=O)OC)C2C(=O)OC.
What is the InChIKey of 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The InChIKey is ITBSRMMSRSFOLS-NOKFLLHDSA-N. The full InChI is InChI=1S/C21H27NO6/c1-4-28-20(25)21-12-8-9-13-22(21)17(14-10-6-5-7-11-14)15(18(23)26-2)16(21)19(24)27-3/h5-7,10-11,15-17H,4,8-9,12-13H2,1-3H3/t15?,16?,17-,21+/m1/s1.
What are the key properties of 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate is sourced from PubChem (CID 134846111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).