2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid

C16H22N2O3 — CID 117469217

IUPAC2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccc(CC(C)(C)C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,15(20)21)10-12-4-6-13(7-5-12)18-9-8-17(3)11-14(18)19/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyUDHRQWXBLKFLEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.62
Rot. Bonds4

About 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid

2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117469217) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117469217
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccc(CC(C)(C)C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,15(20)21)10-12-4-6-13(7-5-12)18-9-8-17(3)11-14(18)19/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyUDHRQWXBLKFLEO-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl hypofluorite
CID 153379478
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
4-methyl-1-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazin-2-one
CID 117436449
3-[4-(4,5-dihydroimidazol-1-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117368028
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
1-(6-tert-butyl-3-pyridinyl)-4-methylpiperazin-2-one
CID 134595424
2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117467737
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
4-(4-ethylphenyl)-1-methyl-1,4-diazepan-5-one
CID 171834808
4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 142651914
4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid
CID 175721122

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid (CID 117469217) is 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid is CN1CCN(c2ccc(CC(C)(C)C(=O)O)cc2)C(=O)C1.
What is the InChIKey of 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is UDHRQWXBLKFLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,15(20)21)10-12-4-6-13(7-5-12)18-9-8-17(3)11-14(18)19/h4-7H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117469217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).