[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C14H22N2O — CID 143839237

IUPAC[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESC/C=C1/C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1
InChIInChI=1S/C14H22N2O/c1-2-11-7-12-9-16(10-13(12)8-11)14(17)15-5-3-4-6-15/h2,12-13H,3-10H2,1H3/b11-2-/t12-,13+/m1/s1
InChIKeyXWAZVFMQUICAIU-RWIXJTQSSA-N
MW234.34 g/mol
LogP2.49
Rot. Bonds

About [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 143839237) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID143839237
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESC/C=C1/C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1
InChIInChI=1S/C14H22N2O/c1-2-11-7-12-9-16(10-13(12)8-11)14(17)15-5-3-4-6-15/h2,12-13H,3-10H2,1H3/b11-2-/t12-,13+/m1/s1
InChIKeyXWAZVFMQUICAIU-RWIXJTQSSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 143839237) is [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is C/C=C1/C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XWAZVFMQUICAIU-RWIXJTQSSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-11-7-12-9-16(10-13(12)8-11)14(17)15-5-3-4-6-15/h2,12-13H,3-10H2,1H3/b11-2-/t12-,13+/m1/s1.
What are the key properties of [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 234.34 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-ethylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143839237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).