3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid

C17H22N2O3 — CID 117487191

IUPAC3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2C(CC(=O)O)C2CC2)CC1=O
InChIInChI=1S/C17H22N2O3/c1-18-8-9-19(11-16(18)20)15-5-3-2-4-13(15)14(10-17(21)22)12-6-7-12/h2-5,12,14H,6-11H2,1H3,(H,21,22)
InChIKeyPZBCXSDJBMBCLF-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.93
Rot. Bonds5

About 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid

3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117487191) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117487191
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2C(CC(=O)O)C2CC2)CC1=O
InChIInChI=1S/C17H22N2O3/c1-18-8-9-19(11-16(18)20)15-5-3-2-4-13(15)14(10-17(21)22)12-6-7-12/h2-5,12,14H,6-11H2,1H3,(H,21,22)
InChIKeyPZBCXSDJBMBCLF-UHFFFAOYSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid (CID 117487191) is 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid is CN1CCN(c2ccccc2C(CC(=O)O)C2CC2)CC1=O.
What is the InChIKey of 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is PZBCXSDJBMBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-8-9-19(11-16(18)20)15-5-3-2-4-13(15)14(10-17(21)22)12-6-7-12/h2-5,12,14H,6-11H2,1H3,(H,21,22).
What are the key properties of 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid?
3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117487191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).