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

C10H19NO2 — CID 144539534

IUPAC(3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol
SMILESCO.C[C@@]12CCCC1NC(C=O)C2
InChIInChI=1S/C9H15NO.CH4O/c1-9-4-2-3-8(9)10-7(5-9)6-11;1-2/h6-8,10H,2-5H2,1H3;2H,1H3/t7?,8?,9-;/m0./s1
InChIKeyJCLHAJXRESHYAK-BUJNUYNZSA-N
MW185.27 g/mol
LogP0.71
Rot. Bonds1

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

(3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol (PubChem CID 144539534) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol.

Molecular Properties

Compound Name(3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol
PubChem CID144539534
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol
SMILESCO.C[C@@]12CCCC1NC(C=O)C2
InChIInChI=1S/C9H15NO.CH4O/c1-9-4-2-3-8(9)10-7(5-9)6-11;1-2/h6-8,10H,2-5H2,1H3;2H,1H3/t7?,8?,9-;/m0./s1
InChIKeyJCLHAJXRESHYAK-BUJNUYNZSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol?
The IUPAC name of (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol (CID 144539534) is (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol.
What is the SMILES notation for (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol?
The canonical SMILES for (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol is CO.C[C@@]12CCCC1NC(C=O)C2.
What is the InChIKey of (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol?
The InChIKey is JCLHAJXRESHYAK-BUJNUYNZSA-N. The full InChI is InChI=1S/C9H15NO.CH4O/c1-9-4-2-3-8(9)10-7(5-9)6-11;1-2/h6-8,10H,2-5H2,1H3;2H,1H3/t7?,8?,9-;/m0./s1.
What are the key properties of (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol?
(3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol has a molecular weight of 185.27 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carbaldehyde;methanol is sourced from PubChem (CID 144539534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).