[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone

C13H17NO2 — CID 59403303

IUPAC[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)C2C[C@H]3CNC[C@H]3C2)o1
InChIInChI=1S/C13H17NO2/c1-8-2-3-12(16-8)13(15)9-4-10-6-14-7-11(10)5-9/h2-3,9-11,14H,4-7H2,1H3/t9?,10-,11+
InChIKeyHLFDVPCWVRTFRO-FGWVZKOKSA-N
MW219.28 g/mol
LogP2.02
Rot. Bonds2

About [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone

[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 59403303) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone
PubChem CID59403303
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)C2C[C@H]3CNC[C@H]3C2)o1
InChIInChI=1S/C13H17NO2/c1-8-2-3-12(16-8)13(15)9-4-10-6-14-7-11(10)5-9/h2-3,9-11,14H,4-7H2,1H3/t9?,10-,11+
InChIKeyHLFDVPCWVRTFRO-FGWVZKOKSA-N
XLogP2.02
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone (CID 59403303) is [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)C2C[C@H]3CNC[C@H]3C2)o1.
What is the InChIKey of [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is HLFDVPCWVRTFRO-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-2-3-12(16-8)13(15)9-4-10-6-14-7-11(10)5-9/h2-3,9-11,14H,4-7H2,1H3/t9?,10-,11+.
What are the key properties of [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone?
[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 219.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 59403303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).