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

C14H25NO — CID 115561826

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal
SMILESCCC(C=O)(CC)CN1CC2CCCC2C1
InChIInChI=1S/C14H25NO/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h11-13H,3-10H2,1-2H3
InChIKeyZLKAPXARTBGGEQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.72
Rot. Bonds5

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal (PubChem CID 115561826) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal
PubChem CID115561826
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal
SMILESCCC(C=O)(CC)CN1CC2CCCC2C1
InChIInChI=1S/C14H25NO/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h11-13H,3-10H2,1-2H3
InChIKeyZLKAPXARTBGGEQ-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.72
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 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal (CID 115561826) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal is CCC(C=O)(CC)CN1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal?
The InChIKey is ZLKAPXARTBGGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-3-14(4-2,11-16)10-15-8-12-6-5-7-13(12)9-15/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal has a molecular weight of 223.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-ethylbutanal is sourced from PubChem (CID 115561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).