3-pyrrolidin-1-ylbutanal

C8H15NO — CID 14782663

IUPAC3-pyrrolidin-1-ylbutanal
SMILESCC(CC=O)N1CCCC1
InChIInChI=1S/C8H15NO/c1-8(4-7-10)9-5-2-3-6-9/h7-8H,2-6H2,1H3
InChIKeyLEMQWZFMSSUXRH-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.06
Rot. Bonds3

About 3-pyrrolidin-1-ylbutanal

3-pyrrolidin-1-ylbutanal (PubChem CID 14782663) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbutanal.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbutanal
PubChem CID14782663
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-pyrrolidin-1-ylbutanal
SMILESCC(CC=O)N1CCCC1
InChIInChI=1S/C8H15NO/c1-8(4-7-10)9-5-2-3-6-9/h7-8H,2-6H2,1H3
InChIKeyLEMQWZFMSSUXRH-UHFFFAOYSA-N
XLogP1.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.06
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 3-pyrrolidin-1-ylbutanal?
The IUPAC name of 3-pyrrolidin-1-ylbutanal (CID 14782663) is 3-pyrrolidin-1-ylbutanal.
What is the SMILES notation for 3-pyrrolidin-1-ylbutanal?
The canonical SMILES for 3-pyrrolidin-1-ylbutanal is CC(CC=O)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylbutanal?
The InChIKey is LEMQWZFMSSUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-8(4-7-10)9-5-2-3-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-pyrrolidin-1-ylbutanal?
3-pyrrolidin-1-ylbutanal has a molecular weight of 141.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbutanal is sourced from PubChem (CID 14782663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).