ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate

C20H18ClNO4 — CID 122386018

IUPACethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-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]2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-2-26-19(25)20-15-6-4-3-5-14(15)18(24)22(20)17(23)11-16(20)12-7-9-13(21)10-8-12/h3-10,16-17,23H,2,11H2,1H3/t16-,17+,20+/m0/s1
InChIKeyIJEDGJPMXTZUQV-SQGPQFPESA-N
MW371.82 g/mol
LogP3.06
Rot. Bonds3

About ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate

ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate (PubChem CID 122386018) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
PubChem CID122386018
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Nameethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-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]2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-2-26-19(25)20-15-6-4-3-5-14(15)18(24)22(20)17(23)11-16(20)12-7-9-13(21)10-8-12/h3-10,16-17,23H,2,11H2,1H3/t16-,17+,20+/m0/s1
InChIKeyIJEDGJPMXTZUQV-SQGPQFPESA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,9bR)-3-hydroxy-1-(2-methoxyphenyl)-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386021
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 102494092
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
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The IUPAC name of ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate (CID 122386018) is ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate.
What is the SMILES notation for ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The canonical SMILES for ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-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]2c1ccc(Cl)cc1.
What is the InChIKey of ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
The InChIKey is IJEDGJPMXTZUQV-SQGPQFPESA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-2-26-19(25)20-15-6-4-3-5-14(15)18(24)22(20)17(23)11-16(20)12-7-9-13(21)10-8-12/h3-10,16-17,23H,2,11H2,1H3/t16-,17+,20+/m0/s1.
What are the key properties of ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate?
ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate is sourced from PubChem (CID 122386018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).