2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile

C13H14N2O2 — CID 59403301

IUPAC2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile
SMILESN#Cc1ccoc1C(=O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14N2O2/c14-5-8-1-2-17-13(8)12(16)9-3-10-6-15-7-11(10)4-9/h1-2,9-11,15H,3-4,6-7H2/t9?,10-,11+
InChIKeyQAQIZFRGYJIRBY-FGWVZKOKSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds2

About 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile

2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile (PubChem CID 59403301) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile
PubChem CID59403301
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile
SMILESN#Cc1ccoc1C(=O)C1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14N2O2/c14-5-8-1-2-17-13(8)12(16)9-3-10-6-15-7-11(10)4-9/h1-2,9-11,15H,3-4,6-7H2/t9?,10-,11+
InChIKeyQAQIZFRGYJIRBY-FGWVZKOKSA-N
XLogP1.58
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile?
The IUPAC name of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile (CID 59403301) is 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile.
What is the SMILES notation for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile?
The canonical SMILES for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile is N#Cc1ccoc1C(=O)C1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile?
The InChIKey is QAQIZFRGYJIRBY-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-5-8-1-2-17-13(8)12(16)9-3-10-6-15-7-11(10)4-9/h1-2,9-11,15H,3-4,6-7H2/t9?,10-,11+.
What are the key properties of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile?
2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbonyl]furan-3-carbonitrile is sourced from PubChem (CID 59403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).