4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid

C17H20N2O5 — CID 154944625

IUPAC4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(C)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C17H20N2O5/c1-4-9-17(2)15(21)18(10-11-19(17)16(22)23)14(20)12-5-7-13(24-3)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,22,23)
InChIKeyAFTROGLEBJACJQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.99
Rot. Bonds4

About 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid

4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid (PubChem CID 154944625) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
PubChem CID154944625
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(C)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C17H20N2O5/c1-4-9-17(2)15(21)18(10-11-19(17)16(22)23)14(20)12-5-7-13(24-3)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,22,23)
InChIKeyAFTROGLEBJACJQ-UHFFFAOYSA-N
XLogP1.99
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944658
(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
6-(2-chloroprop-2-enyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 154944616
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
CID 160778487
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid (CID 154944625) is 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid is C=CCC1(C)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O.
What is the InChIKey of 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The InChIKey is AFTROGLEBJACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-9-17(2)15(21)18(10-11-19(17)16(22)23)14(20)12-5-7-13(24-3)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,22,23).
What are the key properties of 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154944625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).