benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate

C26H20N2O3 — CID 134952905

IUPACbenzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate
SMILESN#C[C@@]1(C(=O)c2ccccc2)CC(C(=O)OCc2ccccc2)=C2Cn3cccc3[C@H]21
InChIInChI=1S/C26H20N2O3/c27-17-26(24(29)19-10-5-2-6-11-19)14-20(21-15-28-13-7-12-22(28)23(21)26)25(30)31-16-18-8-3-1-4-9-18/h1-13,23H,14-16H2/t23-,26-/m0/s1
InChIKeyZVCXBJKAFZCWPF-OZXSUGGESA-N
MW408.46 g/mol
LogP4.42
Rot. Bonds5

About benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate

benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate (PubChem CID 134952905) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate
PubChem CID134952905
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Namebenzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate
SMILESN#C[C@@]1(C(=O)c2ccccc2)CC(C(=O)OCc2ccccc2)=C2Cn3cccc3[C@H]21
InChIInChI=1S/C26H20N2O3/c27-17-26(24(29)19-10-5-2-6-11-19)14-20(21-15-28-13-7-12-22(28)23(21)26)25(30)31-16-18-8-3-1-4-9-18/h1-13,23H,14-16H2/t23-,26-/m0/s1
InChIKeyZVCXBJKAFZCWPF-OZXSUGGESA-N
XLogP4.42
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate?
The IUPAC name of benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate (CID 134952905) is benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate.
What is the SMILES notation for benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate?
The canonical SMILES for benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate is N#C[C@@]1(C(=O)c2ccccc2)CC(C(=O)OCc2ccccc2)=C2Cn3cccc3[C@H]21.
What is the InChIKey of benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate?
The InChIKey is ZVCXBJKAFZCWPF-OZXSUGGESA-N. The full InChI is InChI=1S/C26H20N2O3/c27-17-26(24(29)19-10-5-2-6-11-19)14-20(21-15-28-13-7-12-22(28)23(21)26)25(30)31-16-18-8-3-1-4-9-18/h1-13,23H,14-16H2/t23-,26-/m0/s1.
What are the key properties of benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate?
benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate is sourced from PubChem (CID 134952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).