4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

C9H11NO5 — CID 18534717

IUPAC4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(=O)CC1C(=O)O
InChIInChI=1S/C9H11NO5/c1-2-3-15-9(14)10-5-6(11)4-7(10)8(12)13/h2,7H,1,3-5H2,(H,12,13)
InChIKeyAGPMSSAEEPNJPX-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.04
Rot. Bonds3

About 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 18534717) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID18534717
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(=O)CC1C(=O)O
InChIInChI=1S/C9H11NO5/c1-2-3-15-9(14)10-5-6(11)4-7(10)8(12)13/h2,7H,1,3-5H2,(H,12,13)
InChIKeyAGPMSSAEEPNJPX-UHFFFAOYSA-N
XLogP0.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (CID 18534717) is 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is C=CCOC(=O)N1CC(=O)CC1C(=O)O.
What is the InChIKey of 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is AGPMSSAEEPNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-3-15-9(14)10-5-6(11)4-7(10)8(12)13/h2,7H,1,3-5H2,(H,12,13).
What are the key properties of 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18534717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).