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

C20H19FN4O4 — CID 1270670

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

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

ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 1270670) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID1270670
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Nameethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccccc2F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21
InChIInChI=1S/C20H19FN4O4/c1-2-29-19(28)20(10-22)14-8-7-11(17(23)26)9-25(14)16(18(24)27)15(20)12-5-3-4-6-13(12)21/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15+,16-,20-/m0/s1
InChIKeyRRLSWKYRRUHRJB-QOIOWGMHSA-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

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Related Compounds

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
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
propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 51664795
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,3R,8aS)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 129431406
ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 56688344
ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 5230890
propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate
CID 98893676
methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 124865559

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 1270670) is ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2F)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21.
What is the InChIKey of ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is RRLSWKYRRUHRJB-QOIOWGMHSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-2-29-19(28)20(10-22)14-8-7-11(17(23)26)9-25(14)16(18(24)27)15(20)12-5-3-4-6-13(12)21/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,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-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,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 1270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).