ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate

C15H15N3O4 — CID 132538193

IUPACethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate
SMILESCCOC(=O)[C@H]1C2C(=O)N(C)C(=O)C2[C@@H]2C=C(C#N)C=CN21
InChIInChI=1S/C15H15N3O4/c1-3-22-15(21)12-11-10(13(19)17(2)14(11)20)9-6-8(7-16)4-5-18(9)12/h4-6,9-12H,3H2,1-2H3/t9-,10?,11?,12+/m0/s1
InChIKeyOUAGXUAKVLSXFB-WNYYMSAVSA-N
MW301.30 g/mol
LogP-0.19
Rot. Bonds2

About ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate

ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate (PubChem CID 132538193) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate
PubChem CID132538193
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate
SMILESCCOC(=O)[C@H]1C2C(=O)N(C)C(=O)C2[C@@H]2C=C(C#N)C=CN21
InChIInChI=1S/C15H15N3O4/c1-3-22-15(21)12-11-10(13(19)17(2)14(11)20)9-6-8(7-16)4-5-18(9)12/h4-6,9-12H,3H2,1-2H3/t9-,10?,11?,12+/m0/s1
InChIKeyOUAGXUAKVLSXFB-WNYYMSAVSA-N
XLogP-0.19
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 41031049
ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 138973973
ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
CID 139226854
ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate
CID 135060392
ethyl 2-cyano-4-methyl-2H-pyridine-1-carboxylate
CID 13397705
ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate
CID 98463648
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10544922
ethyl 2-hydroxy-1-methyl-3H-pyrazole-3-carboxylate
CID 70239734
ethyl (3aR,4R,6R,6aS)-6-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-4-carboxylate
CID 135008945
ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 171118014
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CID 91567875

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate?
The IUPAC name of ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate (CID 132538193) is ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate.
What is the SMILES notation for ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate?
The canonical SMILES for ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate is CCOC(=O)[C@H]1C2C(=O)N(C)C(=O)C2[C@@H]2C=C(C#N)C=CN21.
What is the InChIKey of ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate?
The InChIKey is OUAGXUAKVLSXFB-WNYYMSAVSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-22-15(21)12-11-10(13(19)17(2)14(11)20)9-6-8(7-16)4-5-18(9)12/h4-6,9-12H,3H2,1-2H3/t9-,10?,11?,12+/m0/s1.
What are the key properties of ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate?
ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate has a molecular weight of 301.30 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,9aS)-8-cyano-2-methyl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-4-carboxylate is sourced from PubChem (CID 132538193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).