4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde

C14H23NO2 — CID 115561822

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde
SMILESO=CC1(CN2CC3CCCC3C2)CCOCC1
InChIInChI=1S/C14H23NO2/c16-11-14(4-6-17-7-5-14)10-15-8-12-2-1-3-13(12)9-15/h11-13H,1-10H2
InChIKeyUBJKPEDJNNTXGA-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.71
Rot. Bonds3

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde (PubChem CID 115561822) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde
PubChem CID115561822
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde
SMILESO=CC1(CN2CC3CCCC3C2)CCOCC1
InChIInChI=1S/C14H23NO2/c16-11-14(4-6-17-7-5-14)10-15-8-12-2-1-3-13(12)9-15/h11-13H,1-10H2
InChIKeyUBJKPEDJNNTXGA-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
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 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde (CID 115561822) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde is O=CC1(CN2CC3CCCC3C2)CCOCC1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde?
The InChIKey is UBJKPEDJNNTXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c16-11-14(4-6-17-7-5-14)10-15-8-12-2-1-3-13(12)9-15/h11-13H,1-10H2.
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde has a molecular weight of 237.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 115561822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).