ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate

C21H21NO5 — CID 122386021

IUPACethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
SMILESCCOC(=O)[C@@]12c3ccccc3C(=O)N1[C@@H](O)C[C@@H]2c1ccccc1OC
InChIInChI=1S/C21H21NO5/c1-3-27-20(25)21-15-10-6-4-9-14(15)19(24)22(21)18(23)12-16(21)13-8-5-7-11-17(13)26-2/h4-11,16,18,23H,3,12H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeyLYGIOOXFLXQEND-MMOPVJDHSA-N
MW367.40 g/mol
LogP2.42
Rot. Bonds4

About ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate

ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate (PubChem CID 122386021) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
PubChem CID122386021
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
SMILESCCOC(=O)[C@@]12c3ccccc3C(=O)N1[C@@H](O)C[C@@H]2c1ccccc1OC
InChIInChI=1S/C21H21NO5/c1-3-27-20(25)21-15-10-6-4-9-14(15)19(24)22(21)18(23)12-16(21)13-8-5-7-11-17(13)26-2/h4-11,16,18,23H,3,12H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeyLYGIOOXFLXQEND-MMOPVJDHSA-N
XLogP2.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386018
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
diethyl 3-(2-methoxyphenyl)-4,9b-dihydro-1H-cyclopenta[c]chromene-2,2-dicarboxylate
CID 102293136
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The IUPAC name of ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate (CID 122386021) is ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate.
What is the SMILES notation for ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The canonical SMILES for ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate is CCOC(=O)[C@@]12c3ccccc3C(=O)N1[C@@H](O)C[C@@H]2c1ccccc1OC.
What is the InChIKey of ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The InChIKey is LYGIOOXFLXQEND-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-27-20(25)21-15-10-6-4-9-14(15)19(24)22(21)18(23)12-16(21)13-8-5-7-11-17(13)26-2/h4-11,16,18,23H,3,12H2,1-2H3/t16-,18+,21+/m1/s1.
What are the key properties of ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate is sourced from PubChem (CID 122386021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).