(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid

C8H9NO4 — CID 12735680

IUPAC(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C8H9NO4/c1-2-6(10)9-5(8(12)13)3-4-7(9)11/h2,5H,1,3-4H2,(H,12,13)/t5-/m0/s1
InChIKeyFOBLXEJBFVVAKZ-YFKPBYRVSA-N
MW183.16 g/mol
LogP-0.23
Rot. Bonds2

About (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid

(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid (PubChem CID 12735680) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid
PubChem CID12735680
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C8H9NO4/c1-2-6(10)9-5(8(12)13)3-4-7(9)11/h2,5H,1,3-4H2,(H,12,13)/t5-/m0/s1
InChIKeyFOBLXEJBFVVAKZ-YFKPBYRVSA-N
XLogP-0.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-5-oxo-L-proline
CID 12735676
1-(4-Carboxy-butyryl)-pyrrolidine-2-carboxylic acid
CID 44459080
(2R)-1-(4-carboxybutanoyl)pyrrolidine-2-carboxylic acid
CID 127030103
DL-1-Acetyl-5-oxoproline
CID 92539
L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
L-Proline, 5-oxo-1-(2-propenyl)-
CID 15121777
Acryloyl-l-proline
CID 15705248
1-(2-Methyl-1-oxoallyl)-5-oxo-L-proline
CID 12735682
(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
(2S,4R)-4-fluoro-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 138491021
1-Prop-2-enoylpyrrolidine-2-carboxylic acid
CID 324230

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid (CID 12735680) is (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid is C=CC(=O)N1C(=O)CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The InChIKey is FOBLXEJBFVVAKZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-6(10)9-5(8(12)13)3-4-7(9)11/h2,5H,1,3-4H2,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
(2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1-prop-2-enoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).