dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate

C16H19NO4 — CID 4980051

IUPACdimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCC21
InChIInChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)10-11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyMKIRGABASPETSK-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds2

About dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate

dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate (PubChem CID 4980051) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate
PubChem CID4980051
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCC21
InChIInChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)10-11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyMKIRGABASPETSK-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2,3,3a,4,5-Hexahydropyrrolo[1,2-a]quinoline-4-carboxylic acid
CID 4968024
1'',6''-dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione
CID 666291
2,2-Dimethyl-1',2',3',4',4a',6'-hexahydrospiro[[1,3]dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 666968
1'',2,2,6''-Tetramethylspiro[1,3-dioxane-5,3''-2,4-dihydroquinoline]-4,6-dione
CID 1951437
4-(Methoxycarbonyl)-7-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxylic acid
CID 17583464
methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl]propanoate
CID 5328549
Dau-5750
CID 190973
2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11335625
2,2,3'-trimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 17038235
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 21628860
methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 162912100

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate?
The IUPAC name of dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate (CID 4980051) is dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCC21.
What is the InChIKey of dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate?
The InChIKey is MKIRGABASPETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)10-11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3.
What are the key properties of dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate?
dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate is sourced from PubChem (CID 4980051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).