3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal

C9H16N2O2 — CID 87618431

IUPAC3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal
SMILESCC(C)(C=O)C(=O)C1CCCN1N
InChIInChI=1S/C9H16N2O2/c1-9(2,6-12)8(13)7-4-3-5-11(7)10/h6-7H,3-5,10H2,1-2H3
InChIKeyQMUOBBPXOBHXNV-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.12
Rot. Bonds3

About 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal

3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal (PubChem CID 87618431) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal.

Molecular Properties

Compound Name3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal
PubChem CID87618431
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal
SMILESCC(C)(C=O)C(=O)C1CCCN1N
InChIInChI=1S/C9H16N2O2/c1-9(2,6-12)8(13)7-4-3-5-11(7)10/h6-7H,3-5,10H2,1-2H3
InChIKeyQMUOBBPXOBHXNV-UHFFFAOYSA-N
XLogP0.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal?
The IUPAC name of 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal (CID 87618431) is 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal.
What is the SMILES notation for 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal?
The canonical SMILES for 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal is CC(C)(C=O)C(=O)C1CCCN1N.
What is the InChIKey of 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal?
The InChIKey is QMUOBBPXOBHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,6-12)8(13)7-4-3-5-11(7)10/h6-7H,3-5,10H2,1-2H3.
What are the key properties of 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal?
3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal has a molecular weight of 184.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopyrrolidin-2-yl)-2,2-dimethyl-3-oxopropanal is sourced from PubChem (CID 87618431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).