ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate

C16H22N2O3 — CID 2996935

IUPACethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cccc(C)c1
InChIInChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-7-8-18(14)11-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyWYGHCOXDEREONK-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.25
Rot. Bonds5

About ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2996935) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2996935
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cccc(C)c1
InChIInChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-7-8-18(14)11-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyWYGHCOXDEREONK-UHFFFAOYSA-N
XLogP1.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215
ethyl 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2997439
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
ethyl 2-[(2S)-1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
CID 7172640
propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 7248067
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
2-[3-oxo-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-yl]acetohydrazide
CID 54847941
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
ethyl 4-[[2-[(2R)-1-benzyl-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 26319974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate (CID 2996935) is ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1Cc1cccc(C)c1.
What is the InChIKey of ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WYGHCOXDEREONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-7-8-18(14)11-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 290.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2996935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).