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

C20H24N2O6 — CID 154944658

IUPAC(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-4-10-20(11-9-14(2)23)18(25)21(12-13-22(20)19(26)27)17(24)15-5-7-16(28-3)8-6-15/h4-8H,1,9-13H2,2-3H3,(H,26,27)/t20-/m1/s1
InChIKeyBUKSJQFUBFQZFH-HXUWFJFHSA-N
MW388.42 g/mol
LogP2.34
Rot. Bonds7

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

(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid (PubChem CID 154944658) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
PubChem CID154944658
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-4-10-20(11-9-14(2)23)18(25)21(12-13-22(20)19(26)27)17(24)15-5-7-16(28-3)8-6-15/h4-8H,1,9-13H2,2-3H3,(H,26,27)/t20-/m1/s1
InChIKeyBUKSJQFUBFQZFH-HXUWFJFHSA-N
XLogP2.34
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
(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
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
CID 164977505
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 89317961
1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 134832544
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid (CID 154944658) is (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid is C=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
The InChIKey is BUKSJQFUBFQZFH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-4-10-20(11-9-14(2)23)18(25)21(12-13-22(20)19(26)27)17(24)15-5-7-16(28-3)8-6-15/h4-8H,1,9-13H2,2-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid?
(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154944658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).