diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate

C18H19NO5 — CID 25138662

IUPACdiethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate
SMILESCCOC(=O)c1c2n(c(=O)c3ccccc13)[C@H](C(=O)OCC)CC2
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)14-10-9-13-15(18(22)24-4-2)11-7-5-6-8-12(11)16(20)19(13)14/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeySGJLUQQCZWFOBR-AWEZNQCLSA-N
MW329.35 g/mol
LogP2.23
Rot. Bonds4

About diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate

diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate (PubChem CID 25138662) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate
PubChem CID25138662
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namediethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate
SMILESCCOC(=O)c1c2n(c(=O)c3ccccc13)[C@H](C(=O)OCC)CC2
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)14-10-9-13-15(18(22)24-4-2)11-7-5-6-8-12(11)16(20)19(13)14/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeySGJLUQQCZWFOBR-AWEZNQCLSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate
CID 118122220
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (5S)-3-butyl-8-oxo-6,7-dihydro-5H-indolizine-5-carboxylate
CID 11086602
ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 23958779
ethyl 1-(2-methylsulfinylphenyl)-5-oxopyrrolidine-2-carboxylate
CID 15142030
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
ethyl (1S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxylate
CID 91304404
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate?
The IUPAC name of diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate (CID 25138662) is diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate.
What is the SMILES notation for diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate?
The canonical SMILES for diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate is CCOC(=O)c1c2n(c(=O)c3ccccc13)[C@H](C(=O)OCC)CC2.
What is the InChIKey of diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate?
The InChIKey is SGJLUQQCZWFOBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-23-17(21)14-10-9-13-15(18(22)24-4-2)11-7-5-6-8-12(11)16(20)19(13)14/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate?
diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-3,10-dicarboxylate is sourced from PubChem (CID 25138662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).