(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde

C8H13NO — CID 89040013

IUPAC(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13NO/c10-5-8-7-3-1-2-6(7)4-9-8/h5-9H,1-4H2/t6-,7-,8+/m0/s1
InChIKeyMRBAUPOOSPMGOY-BIIVOSGPSA-N
MW139.20 g/mol
LogP0.57
Rot. Bonds1

About (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde

(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde (PubChem CID 89040013) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde
PubChem CID89040013
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C8H13NO/c10-5-8-7-3-1-2-6(7)4-9-8/h5-9H,1-4H2/t6-,7-,8+/m0/s1
InChIKeyMRBAUPOOSPMGOY-BIIVOSGPSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde?
The IUPAC name of (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde (CID 89040013) is (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde?
The canonical SMILES for (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde is O=C[C@H]1NC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde?
The InChIKey is MRBAUPOOSPMGOY-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H13NO/c10-5-8-7-3-1-2-6(7)4-9-8/h5-9H,1-4H2/t6-,7-,8+/m0/s1.
What are the key properties of (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde?
(3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde is sourced from PubChem (CID 89040013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).