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

C7H11NO3 — CID 21251217

IUPAC2-formyl-4-methylpyrrolidine-1-carboxylic acid
SMILESCC1CC(C=O)N(C(=O)O)C1
InChIInChI=1S/C7H11NO3/c1-5-2-6(4-9)8(3-5)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyVDYQEUUFMKSLKG-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.57
Rot. Bonds1

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

2-formyl-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 21251217) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-formyl-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-formyl-4-methylpyrrolidine-1-carboxylic acid
PubChem CID21251217
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-formyl-4-methylpyrrolidine-1-carboxylic acid
SMILESCC1CC(C=O)N(C(=O)O)C1
InChIInChI=1S/C7H11NO3/c1-5-2-6(4-9)8(3-5)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyVDYQEUUFMKSLKG-UHFFFAOYSA-N
XLogP0.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
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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Related Compounds

4-Fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 126622500
(2S,4R)-4-fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 126623999
(2S,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 135315890
(2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 151086336
(4S)-4-fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 175983992
3-Fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 176341605
Fluoro 2-formylpyrrolidine-1-carboxylate
CID 169790654
(2R)-2-fluoro-2-formylpyrrolidine-1-carboxylic acid
CID 169790657
Methyl-(4-methyl-1-oxopentan-2-yl)carbamic acid
CID 18418691
2-Formylpyrrolidine-1-carboxylic acid
CID 18473692
(2R)-2-formylpyrrolidine-1-carboxylic acid
CID 18644465
(2S,4S)-2-formyl-4-methylpyrrolidine-1-carboxylic acid
CID 20640541

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-formyl-4-methylpyrrolidine-1-carboxylic acid (CID 21251217) is 2-formyl-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-formyl-4-methylpyrrolidine-1-carboxylic acid is CC1CC(C=O)N(C(=O)O)C1.
What is the InChIKey of 2-formyl-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is VDYQEUUFMKSLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5-2-6(4-9)8(3-5)7(10)11/h4-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-formyl-4-methylpyrrolidine-1-carboxylic acid?
2-formyl-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 157.17 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 2-formyl-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 21251217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).