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

C21H20FN3O4 — CID 11899267

IUPACethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-3-29-20(28)21(11-23)16-9-6-14(12(2)26)10-25(16)18(19(24)27)17(21)13-4-7-15(22)8-5-13/h4-10,16-18H,3H2,1-2H3,(H2,24,27)/t16-,17-,18+,21+/m0/s1
InChIKeyKVTLKEMIWHFCJK-LXGFNABISA-N
MW397.41 g/mol
LogP1.56
Rot. Bonds5

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

ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 11899267) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID11899267
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Nameethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-3-29-20(28)21(11-23)16-9-6-14(12(2)26)10-25(16)18(19(24)27)17(21)13-4-7-15(22)8-5-13/h4-10,16-18H,3H2,1-2H3,(H2,24,27)/t16-,17-,18+,21+/m0/s1
InChIKeyKVTLKEMIWHFCJK-LXGFNABISA-N
XLogP1.56
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 11899267) is ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is KVTLKEMIWHFCJK-LXGFNABISA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-3-29-20(28)21(11-23)16-9-6-14(12(2)26)10-25(16)18(19(24)27)17(21)13-4-7-15(22)8-5-13/h4-10,16-18H,3H2,1-2H3,(H2,24,27)/t16-,17-,18+,21+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 11899267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).