2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid

C9H13NO4 — CID 68812261

IUPAC2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)CC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(11)5-8(12)7-3-2-4-10(7)9(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyFIULTJVCNIEATR-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.68
Rot. Bonds3

About 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid

2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid (PubChem CID 68812261) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid
PubChem CID68812261
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)CC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(11)5-8(12)7-3-2-4-10(7)9(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyFIULTJVCNIEATR-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyacetyl)pyrrolidine-1-carboxylic acid
CID 69059915
(2R)-2-(2-bromoacetyl)pyrrolidine-1-carboxylic acid
CID 126526083
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
2-(dimethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 89401620
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
2-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 54289954
2-prop-2-enoylpyrrolidine-1-carboxylic acid
CID 69463823
(2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173144791
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 45259039
2-fluoropyrrolidine-1-carboxylic acid
CID 23110189

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid (CID 68812261) is 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid is CC(=O)CC(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is FIULTJVCNIEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)5-8(12)7-3-2-4-10(7)9(13)14/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid?
2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).