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

C20H19FN4O4 — CID 11895577

IUPACethyl (1S,2S,3S,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]2C=CC(C#N)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1F
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-ZKNHNOBHSA-N
MW398.39 g/mol
LogP0.46
Rot. Bonds5

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

ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 11895577) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID11895577
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Nameethyl (1S,2S,3S,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]2C=CC(C#N)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1F
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-ZKNHNOBHSA-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'}

Analyze ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 11895577) is ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,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]2C=CC(C#N)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1F.
What is the InChIKey of ethyl (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is PZACRFNVZOPCAN-ZKNHNOBHSA-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 (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl (1S,2S,3S,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 (1S,2S,3S,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 11895577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).