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

C13H23NO — CID 115561818

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CC2CCCC2C1
InChIInChI=1S/C13H23NO/c1-3-13(2,10-15)9-14-7-11-5-4-6-12(11)8-14/h10-12H,3-9H2,1-2H3
InChIKeyVCMQLJRLAUZMJA-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.33
Rot. Bonds4

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal (PubChem CID 115561818) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal
PubChem CID115561818
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CC2CCCC2C1
InChIInChI=1S/C13H23NO/c1-3-13(2,10-15)9-14-7-11-5-4-6-12(11)8-14/h10-12H,3-9H2,1-2H3
InChIKeyVCMQLJRLAUZMJA-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.33
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-methylbutanal?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal (CID 115561818) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal is CCC(C)(C=O)CN1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal?
The InChIKey is VCMQLJRLAUZMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-13(2,10-15)9-14-7-11-5-4-6-12(11)8-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methylbutanal has a molecular weight of 209.33 g/mol, XLogP of 2.33, 4 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-methylbutanal is sourced from PubChem (CID 115561818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).