1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid

C9H14N2O3 — CID 69407636

IUPAC1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)C=CCN1CCCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14)
InChIKeyGURGEHDMVYCRDH-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.42
Rot. Bonds4

About 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid

1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid (PubChem CID 69407636) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
PubChem CID69407636
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)C=CCN1CCCC1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14)
InChIKeyGURGEHDMVYCRDH-UHFFFAOYSA-N
XLogP-0.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S)-1-Allylpyrrolidine-2-carboxylic acid
CID 11344132
L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
Acryloyl-l-proline
CID 15705248
1-(2-Propenyl)-L-proline
CID 40787065
(2S)-1-(4,4,4-trifluorobut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 53814053
(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 70588084
1-Prop-2-enoylpyrrolidine-2-carboxylic acid
CID 324230
(2S)-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 12371318
(s)-(-)-Tigloylproline
CID 12371319
(2R)-1-(prop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 10465146
1-[(E)-but-2-enoyl]pyrrolidine-2-carboxylic acid
CID 12371320
1-Allylpyrrolidine-2-carboxylic acid
CID 16243981

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid (CID 69407636) is 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid is NC(=O)C=CCN1CCCC1C(=O)O.
What is the InChIKey of 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GURGEHDMVYCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14).
What are the key properties of 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69407636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).