ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

C20H19ClN4O4 — CID 100852852

IUPACethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21
InChIInChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1
InChIKeyYUDPHVGWSPLQCF-ROYATCLZSA-N
MW414.85 g/mol
LogP0.97
Rot. Bonds5

About ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate

ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 100852852) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID100852852
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Nameethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21
InChIInChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1
InChIKeyYUDPHVGWSPLQCF-ROYATCLZSA-N
XLogP0.97
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 100852852) is ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21.
What is the InChIKey of ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is YUDPHVGWSPLQCF-ROYATCLZSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-8-5-12(17(23)26)9-25(14)16(18(24)27)15(20)11-3-6-13(21)7-4-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16+,20-/m0/s1.
What are the key properties of ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 100852852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).