3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

C19H23NO6 — CID 139190150

IUPAC3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2c3ccccc3CCN12
InChIInChI=1S/C19H23NO6/c1-4-26-19(23)16-14(18(22)25-3)13(17(21)24-2)15-12-8-6-5-7-11(12)9-10-20(15)16/h5-8,13-16H,4,9-10H2,1-3H3/t13-,14+,15-,16+/m1/s1
InChIKeyUUGVPOOBFVOKAK-QXSJWSMHSA-N
MW361.39 g/mol
LogP1.11
Rot. Bonds4

About 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate (PubChem CID 139190150) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
PubChem CID139190150
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2c3ccccc3CCN12
InChIInChI=1S/C19H23NO6/c1-4-26-19(23)16-14(18(22)25-3)13(17(21)24-2)15-12-8-6-5-7-11(12)9-10-20(15)16/h5-8,13-16H,4,9-10H2,1-3H3/t13-,14+,15-,16+/m1/s1
InChIKeyUUGVPOOBFVOKAK-QXSJWSMHSA-N
XLogP1.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
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
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14004765
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404
trimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062313
trimethyl (2R,3R,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062314

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate (CID 139190150) is 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]2c3ccccc3CCN12.
What is the InChIKey of 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
The InChIKey is UUGVPOOBFVOKAK-QXSJWSMHSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-26-19(23)16-14(18(22)25-3)13(17(21)24-2)15-12-8-6-5-7-11(12)9-10-20(15)16/h5-8,13-16H,4,9-10H2,1-3H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate?
3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate has a molecular weight of 361.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate is sourced from PubChem (CID 139190150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).