(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde

C10H15NO2 — CID 88664805

IUPAC(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCC(=O)N1[C@H](C=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H15NO2/c1-7(13)11-9(6-12)5-8-3-2-4-10(8)11/h6,8-10H,2-5H2,1H3/t8-,9-,10-/m0/s1
InChIKeyVTCBDLCAGZXUAP-GUBZILKMSA-N
MW181.23 g/mol
LogP0.97
Rot. Bonds1

About (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde

(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (PubChem CID 88664805) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
PubChem CID88664805
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCC(=O)N1[C@H](C=O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H15NO2/c1-7(13)11-9(6-12)5-8-3-2-4-10(8)11/h6,8-10H,2-5H2,1H3/t8-,9-,10-/m0/s1
InChIKeyVTCBDLCAGZXUAP-GUBZILKMSA-N
XLogP0.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
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 (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The IUPAC name of (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (CID 88664805) is (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.
What is the SMILES notation for (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The canonical SMILES for (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is CC(=O)N1[C@H](C=O)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The InChIKey is VTCBDLCAGZXUAP-GUBZILKMSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(13)11-9(6-12)5-8-3-2-4-10(8)11/h6,8-10H,2-5H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde has a molecular weight of 181.23 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 88664805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).