(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid

C16H22N2O4 — CID 95194118

IUPAC(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1ccccc1CCC(=O)N1CCN(C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-17-9-10-18(11-13(17)16(20)21)15(19)8-7-12-5-3-4-6-14(12)22-2/h3-6,13H,7-11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyXTIYVQDTNNZORB-ZDUSSCGKSA-N
MW306.36 g/mol
LogP0.86
Rot. Bonds5

About (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid

(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 95194118) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID95194118
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1ccccc1CCC(=O)N1CCN(C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-17-9-10-18(11-13(17)16(20)21)15(19)8-7-12-5-3-4-6-14(12)22-2/h3-6,13H,7-11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyXTIYVQDTNNZORB-ZDUSSCGKSA-N
XLogP0.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
4-[2-(2-methoxyphenyl)acetyl]-N,1-dimethylpiperazine-2-carboxamide
CID 110086218
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
3-(2-methoxyphenyl)-1-[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]propan-1-one
CID 110398643
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56861948
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(2R)-1-[3-(2-methoxyphenyl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95550232
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid (CID 95194118) is (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid is COc1ccccc1CCC(=O)N1CCN(C)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is XTIYVQDTNNZORB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17-9-10-18(11-13(17)16(20)21)15(19)8-7-12-5-3-4-6-14(12)22-2/h3-6,13H,7-11H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid?
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95194118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).