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

C22H27NO6 — CID 100932198

IUPAC6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2[C@@H](CC1)[C@@H](C(=O)OC)C[C@@]2(C)C(=O)OC
InChIInChI=1S/C22H27NO6/c1-5-29-20(25)15-11-12-17-16(19(24)27-3)13-22(2,21(26)28-4)23(17)18(15)14-9-7-6-8-10-14/h6-10,16-17H,5,11-13H2,1-4H3/t16-,17-,22-/m0/s1
InChIKeyHJIADUUEJXCXHL-HOIFWPIMSA-N
MW401.46 g/mol
LogP2.55
Rot. Bonds5

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

6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate (PubChem CID 100932198) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate.

Molecular Properties

Compound Name6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate
PubChem CID100932198
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2[C@@H](CC1)[C@@H](C(=O)OC)C[C@@]2(C)C(=O)OC
InChIInChI=1S/C22H27NO6/c1-5-29-20(25)15-11-12-17-16(19(24)27-3)13-22(2,21(26)28-4)23(17)18(15)14-9-7-6-8-10-14/h6-10,16-17H,5,11-13H2,1-4H3/t16-,17-,22-/m0/s1
InChIKeyHJIADUUEJXCXHL-HOIFWPIMSA-N
XLogP2.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 5-methyl-7-phenyl-2,3,8,8a-tetrahydro-7H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 375830
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CID 13659506
methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11716192
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 16095937
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560637
ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate
CID 101478837
4-O-tert-butyl 2-O-methyl (2R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102482368
1,2,6-Trimethyl-4-phenyl-1,2,3,4-tetrahydropyridine-3,5-dicarboxylic acid diethyl ester
CID 129877478
dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate
CID 132539310
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
ethyl (4S)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134923911

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate?
The IUPAC name of 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate (CID 100932198) is 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate.
What is the SMILES notation for 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate?
The canonical SMILES for 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate is CCOC(=O)C1=C(c2ccccc2)N2[C@@H](CC1)[C@@H](C(=O)OC)C[C@@]2(C)C(=O)OC.
What is the InChIKey of 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate?
The InChIKey is HJIADUUEJXCXHL-HOIFWPIMSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-29-20(25)15-11-12-17-16(19(24)27-3)13-22(2,21(26)28-4)23(17)18(15)14-9-7-6-8-10-14/h6-10,16-17H,5,11-13H2,1-4H3/t16-,17-,22-/m0/s1.
What are the key properties of 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate?
6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 1-O,3-O-dimethyl (1S,3S,8aS)-3-methyl-5-phenyl-2,7,8,8a-tetrahydro-1H-indolizine-1,3,6-tricarboxylate is sourced from PubChem (CID 100932198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).