trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate

C21H19FN2O6 — CID 11917248

IUPACtrimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate
SMILESCOC(=O)C1=CN2[C@@H](C#N)[C@H](c3ccccc3F)C(C(=O)OC)(C(=O)OC)[C@H]2C=C1
InChIInChI=1S/C21H19FN2O6/c1-28-18(25)12-8-9-16-21(19(26)29-2,20(27)30-3)17(15(10-23)24(16)11-12)13-6-4-5-7-14(13)22/h4-9,11,15-17H,1-3H3/t15-,16+,17-/m0/s1
InChIKeyUDFOEALRXYBWIX-BBWFWOEESA-N
MW414.39 g/mol
LogP1.44
Rot. Bonds4

About trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate

trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate (PubChem CID 11917248) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate
PubChem CID11917248
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Nametrimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate
SMILESCOC(=O)C1=CN2[C@@H](C#N)[C@H](c3ccccc3F)C(C(=O)OC)(C(=O)OC)[C@H]2C=C1
InChIInChI=1S/C21H19FN2O6/c1-28-18(25)12-8-9-16-21(19(26)29-2,20(27)30-3)17(15(10-23)24(16)11-12)13-6-4-5-7-14(13)22/h4-9,11,15-17H,1-3H3/t15-,16+,17-/m0/s1
InChIKeyUDFOEALRXYBWIX-BBWFWOEESA-N
XLogP1.44
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate (CID 11917248) is trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate is COC(=O)C1=CN2[C@@H](C#N)[C@H](c3ccccc3F)C(C(=O)OC)(C(=O)OC)[C@H]2C=C1.
What is the InChIKey of trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate?
The InChIKey is UDFOEALRXYBWIX-BBWFWOEESA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-28-18(25)12-8-9-16-21(19(26)29-2,20(27)30-3)17(15(10-23)24(16)11-12)13-6-4-5-7-14(13)22/h4-9,11,15-17H,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate?
trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate has a molecular weight of 414.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate is sourced from PubChem (CID 11917248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).