ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

C20H19FN4O4 — CID 129431406

IUPACethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C(N)=O)[C@H](c2ccccc2F)[C@H](C(N)=O)N2C=C(C#N)C=C[C@H]21
InChIInChI=1S/C20H19FN4O4/c1-2-29-19(28)20(18(24)27)14-8-7-11(9-22)10-25(14)16(17(23)26)15(20)12-5-3-4-6-13(12)21/h3-8,10,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1
InChIKeyPZACRFNVZOPCAN-ROYATCLZSA-N
MW398.39 g/mol
LogP0.46
Rot. Bonds5

About ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 129431406) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID129431406
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Nameethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C(N)=O)[C@H](c2ccccc2F)[C@H](C(N)=O)N2C=C(C#N)C=C[C@H]21
InChIInChI=1S/C20H19FN4O4/c1-2-29-19(28)20(18(24)27)14-8-7-11(9-22)10-25(14)16(17(23)26)15(20)12-5-3-4-6-13(12)21/h3-8,10,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1
InChIKeyPZACRFNVZOPCAN-ROYATCLZSA-N
XLogP0.46
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11895577
ethyl (1S,2S,3S,8aR)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11895579
ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 1270670
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-phenyl-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11872993
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267
ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 100852852
ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 3519627
trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate
CID 11917248
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 5117402
(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7353716
ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 56688344
(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 11898384

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 129431406) is ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)[C@]1(C(N)=O)[C@H](c2ccccc2F)[C@H](C(N)=O)N2C=C(C#N)C=C[C@H]21.
What is the InChIKey of ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is PZACRFNVZOPCAN-ROYATCLZSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-2-29-19(28)20(18(24)27)14-8-7-11(9-22)10-25(14)16(17(23)26)15(20)12-5-3-4-6-13(12)21/h3-8,10,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1.
What are the key properties of ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 129431406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).