2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

C18H22N2O6 — CID 19753824

IUPAC2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C(=O)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N2O6/c1-12(2)15(21)16(22)19-9-6-10-20(19)18(25)26-14(17(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,23,24)
InChIKeyVXZWIEVATXFVTK-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.49
Rot. Bonds6

About 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (PubChem CID 19753824) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
PubChem CID19753824
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C(=O)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N2O6/c1-12(2)15(21)16(22)19-9-6-10-20(19)18(25)26-14(17(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,23,24)
InChIKeyVXZWIEVATXFVTK-UHFFFAOYSA-N
XLogP1.49
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (CID 19753824) is 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is CC(C)C(=O)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The InChIKey is VXZWIEVATXFVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-12(2)15(21)16(22)19-9-6-10-20(19)18(25)26-14(17(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid has a molecular weight of 362.38 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 19753824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).