2-butylpyrrolidine-1-carbaldehyde

C9H17NO — CID 14709426

IUPAC2-butylpyrrolidine-1-carbaldehyde
SMILESCCCCC1CCCN1C=O
InChIInChI=1S/C9H17NO/c1-2-3-5-9-6-4-7-10(9)8-11/h8-9H,2-7H2,1H3
InChIKeyNBFBBDZUXUPBCO-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.80
Rot. Bonds4

About 2-butylpyrrolidine-1-carbaldehyde

2-butylpyrrolidine-1-carbaldehyde (PubChem CID 14709426) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-butylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-butylpyrrolidine-1-carbaldehyde
PubChem CID14709426
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-butylpyrrolidine-1-carbaldehyde
SMILESCCCCC1CCCN1C=O
InChIInChI=1S/C9H17NO/c1-2-3-5-9-6-4-7-10(9)8-11/h8-9H,2-7H2,1H3
InChIKeyNBFBBDZUXUPBCO-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butylpyrrolidine-1-carbaldehyde?
The IUPAC name of 2-butylpyrrolidine-1-carbaldehyde (CID 14709426) is 2-butylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-butylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-butylpyrrolidine-1-carbaldehyde is CCCCC1CCCN1C=O.
What is the InChIKey of 2-butylpyrrolidine-1-carbaldehyde?
The InChIKey is NBFBBDZUXUPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-3-5-9-6-4-7-10(9)8-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-butylpyrrolidine-1-carbaldehyde?
2-butylpyrrolidine-1-carbaldehyde has a molecular weight of 155.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 14709426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).