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

C8H13NO — CID 155717701

IUPAC(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde
SMILESO=CC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H13NO/c10-5-6-1-7-3-9-4-8(7)2-6/h5-9H,1-4H2/t6?,7-,8+
InChIKeyJLECNTQNKZXIHE-IEESLHIDSA-N
MW139.20 g/mol
LogP0.43
Rot. Bonds1

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

(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde (PubChem CID 155717701) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde
PubChem CID155717701
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde
SMILESO=CC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H13NO/c10-5-6-1-7-3-9-4-8(7)2-6/h5-9H,1-4H2/t6?,7-,8+
InChIKeyJLECNTQNKZXIHE-IEESLHIDSA-N
XLogP0.43
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 ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-bicyclo[3.1.0]hexane-3-carbaldehyde
CID 124571824
3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 140512684
(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
CID 88935864
1,3-diazinane-5-carbaldehyde
CID 151779115
3,4-difluorocyclopentane-1-carbaldehyde
CID 140541377
3-azabicyclo[3.1.0]hexane;N,N-dimethylmethanamine;methane
CID 143582743
(1S,5S)-3-azabicyclo[3.2.0]heptane
CID 86330104
4-cyclopropylcyclohexane-1-carbaldehyde
CID 149055202
(3R)-piperidine-3-carbaldehyde;dihydrochloride
CID 138683513
6,6-difluorobicyclo[3.1.0]hexane-3-carbaldehyde
CID 23532969
3-(trifluoromethyl)cyclobutane-1-carbaldehyde
CID 131335536
bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
CID 173233352

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde?
The IUPAC name of (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde (CID 155717701) is (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde.
What is the SMILES notation for (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde?
The canonical SMILES for (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde is O=CC1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde?
The InChIKey is JLECNTQNKZXIHE-IEESLHIDSA-N. The full InChI is InChI=1S/C8H13NO/c10-5-6-1-7-3-9-4-8(7)2-6/h5-9H,1-4H2/t6?,7-,8+.
What are the key properties of (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde?
(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carbaldehyde is sourced from PubChem (CID 155717701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).