4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid

C12H16N2O7 — CID 139760229

IUPAC4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(O)C(C(=O)O)N1C(=O)OCC=C
InChIInChI=1S/C12H16N2O7/c1-3-5-20-11(18)13-7-8(15)9(10(16)17)14(13)12(19)21-6-4-2/h3-4,8-9,15H,1-2,5-7H2,(H,16,17)
InChIKeyPRNGTDZCVNTHFK-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.02
Rot. Bonds5

About 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid

4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid (PubChem CID 139760229) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
PubChem CID139760229
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(O)C(C(=O)O)N1C(=O)OCC=C
InChIInChI=1S/C12H16N2O7/c1-3-5-20-11(18)13-7-8(15)9(10(16)17)14(13)12(19)21-6-4-2/h3-4,8-9,15H,1-2,5-7H2,(H,16,17)
InChIKeyPRNGTDZCVNTHFK-UHFFFAOYSA-N
XLogP-0.02
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid (CID 139760229) is 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid is C=CCOC(=O)N1CC(O)C(C(=O)O)N1C(=O)OCC=C.
What is the InChIKey of 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid?
The InChIKey is PRNGTDZCVNTHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-3-5-20-11(18)13-7-8(15)9(10(16)17)14(13)12(19)21-6-4-2/h3-4,8-9,15H,1-2,5-7H2,(H,16,17).
What are the key properties of 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid?
4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 139760229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).