3,3-dimethylpyrrolidine-2-carbaldehyde

C7H13NO — CID 18008835

IUPAC3,3-dimethylpyrrolidine-2-carbaldehyde
SMILESCC1(C)CCNC1C=O
InChIInChI=1S/C7H13NO/c1-7(2)3-4-8-6(7)5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyIEFHQAIFYGIFTB-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.57
Rot. Bonds1

About 3,3-dimethylpyrrolidine-2-carbaldehyde

3,3-dimethylpyrrolidine-2-carbaldehyde (PubChem CID 18008835) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3,3-dimethylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethylpyrrolidine-2-carbaldehyde
PubChem CID18008835
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3,3-dimethylpyrrolidine-2-carbaldehyde
SMILESCC1(C)CCNC1C=O
InChIInChI=1S/C7H13NO/c1-7(2)3-4-8-6(7)5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyIEFHQAIFYGIFTB-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 3,3-dimethylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3,3-dimethylpyrrolidine-2-carbaldehyde (CID 18008835) is 3,3-dimethylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3,3-dimethylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3,3-dimethylpyrrolidine-2-carbaldehyde is CC1(C)CCNC1C=O.
What is the InChIKey of 3,3-dimethylpyrrolidine-2-carbaldehyde?
The InChIKey is IEFHQAIFYGIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)3-4-8-6(7)5-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 3,3-dimethylpyrrolidine-2-carbaldehyde?
3,3-dimethylpyrrolidine-2-carbaldehyde has a molecular weight of 127.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 18008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).