4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid

C9H15NO3 — CID 90203403

IUPAC4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid
SMILESCCC1(C)CC(C=O)N(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-3-9(2)4-7(5-11)10(6-9)8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyOPUHVWOEUCXACT-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.35
Rot. Bonds2

About 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid

4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 90203403) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid
PubChem CID90203403
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid
SMILESCCC1(C)CC(C=O)N(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-3-9(2)4-7(5-11)10(6-9)8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyOPUHVWOEUCXACT-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.35
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 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid (CID 90203403) is 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid is CCC1(C)CC(C=O)N(C(=O)O)C1.
What is the InChIKey of 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is OPUHVWOEUCXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-9(2)4-7(5-11)10(6-9)8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid?
4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-formyl-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90203403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).