4-aminopyrrolidine-3-carbaldehyde

C5H10N2O — CID 74829651

IUPAC4-aminopyrrolidine-3-carbaldehyde
SMILESNC1CNCC1C=O
InChIInChI=1S/C5H10N2O/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2,6H2
InChIKeyPYSWNVQAXBOELW-UHFFFAOYSA-N
MW114.15 g/mol
LogP-1.27
Rot. Bonds1

About 4-aminopyrrolidine-3-carbaldehyde

4-aminopyrrolidine-3-carbaldehyde (PubChem CID 74829651) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 4-aminopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name4-aminopyrrolidine-3-carbaldehyde
PubChem CID74829651
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name4-aminopyrrolidine-3-carbaldehyde
SMILESNC1CNCC1C=O
InChIInChI=1S/C5H10N2O/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2,6H2
InChIKeyPYSWNVQAXBOELW-UHFFFAOYSA-N
XLogP-1.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
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-aminopyrrolidine-3-carbaldehyde?
The IUPAC name of 4-aminopyrrolidine-3-carbaldehyde (CID 74829651) is 4-aminopyrrolidine-3-carbaldehyde.
What is the SMILES notation for 4-aminopyrrolidine-3-carbaldehyde?
The canonical SMILES for 4-aminopyrrolidine-3-carbaldehyde is NC1CNCC1C=O.
What is the InChIKey of 4-aminopyrrolidine-3-carbaldehyde?
The InChIKey is PYSWNVQAXBOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2,6H2.
What are the key properties of 4-aminopyrrolidine-3-carbaldehyde?
4-aminopyrrolidine-3-carbaldehyde has a molecular weight of 114.15 g/mol, XLogP of -1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 74829651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).