benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate

C16H22N2O3 — CID 106484360

IUPACbenzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
SMILESCC(CN1CCN(C)C(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-13(10-18-9-8-17(2)15(19)11-18)16(20)21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyUFQKGVRSELHQEG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.14
Rot. Bonds5

About benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate

benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate (PubChem CID 106484360) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
PubChem CID106484360
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
SMILESCC(CN1CCN(C)C(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-13(10-18-9-8-17(2)15(19)11-18)16(20)21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyUFQKGVRSELHQEG-UHFFFAOYSA-N
XLogP1.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-(2,2-dimethylpiperazin-1-yl)-2-methylpropanoate
CID 106484437
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate?
The IUPAC name of benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate (CID 106484360) is benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate?
The canonical SMILES for benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate is CC(CN1CCN(C)C(=O)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate?
The InChIKey is UFQKGVRSELHQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13(10-18-9-8-17(2)15(19)11-18)16(20)21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate?
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate has a molecular weight of 290.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate is sourced from PubChem (CID 106484360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).