1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid

C9H12N2O3 — CID 178139138

IUPAC1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid
SMILESCN1/C(=N/C=C\C=O)CCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-7(9(13)14)3-4-8(11)10-5-2-6-12/h2,5-7H,3-4H2,1H3,(H,13,14)/b5-2-,10-8+
InChIKeyYBLJRGCQXDUUHB-QADZFZKASA-N
MW196.21 g/mol
LogP0.28
Rot. Bonds3

About 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid

1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid (PubChem CID 178139138) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid
PubChem CID178139138
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid
SMILESCN1/C(=N/C=C\C=O)CCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-7(9(13)14)3-4-8(11)10-5-2-6-12/h2,5-7H,3-4H2,1H3,(H,13,14)/b5-2-,10-8+
InChIKeyYBLJRGCQXDUUHB-QADZFZKASA-N
XLogP0.28
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylic acid, (S)-
CID 57907501
4-Oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 68059052
Methyl 1-methyl-5-(3-oxoprop-1-enylimino)pyrrolidine-2-carboxylate
CID 123219468
4,6,7,8-Tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 141472787
sodium 1-formyl-5-[(Z)-prop-1-enyl]iminopyrrolidine-2-carboxylate
CID 145568787
(R)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 124637857
1-formyl-5-[(Z)-prop-1-enyl]iminopyrrolidine-2-carboxylic acid
CID 145568788

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid (CID 178139138) is 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid is CN1/C(=N/C=C\C=O)CCC1C(=O)O.
What is the InChIKey of 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid?
The InChIKey is YBLJRGCQXDUUHB-QADZFZKASA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-7(9(13)14)3-4-8(11)10-5-2-6-12/h2,5-7H,3-4H2,1H3,(H,13,14)/b5-2-,10-8+.
What are the key properties of 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid?
1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(Z)-3-oxoprop-1-enyl]iminopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178139138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).