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

C14H18N2O3 — CID 117410307

IUPAC2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCC(Cc1ccccc1N1CCNC(=O)C1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(14(18)19)8-11-4-2-3-5-12(11)16-7-6-15-13(17)9-16/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyQGJRYGQQDHTWBX-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.89
Rot. Bonds4

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

2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117410307) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
PubChem CID117410307
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
SMILESCC(Cc1ccccc1N1CCNC(=O)C1)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10(14(18)19)8-11-4-2-3-5-12(11)16-7-6-15-13(17)9-16/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyQGJRYGQQDHTWBX-UHFFFAOYSA-N
XLogP0.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(ethylaminomethyl)phenyl]piperazin-2-one
CID 43281159
2-methyl-3-[2-(3-oxopyrazolidin-1-yl)phenyl]propanoic acid
CID 117373413
4-[2-(1-hydroxypropan-2-yl)phenyl]piperazin-2-one
CID 117340762
4-(2-propanoylphenyl)piperazin-2-one
CID 112677272
4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
CID 117367574
2-amino-3-[2-(3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117443967
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 65366231
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339484
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid (CID 117410307) is 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid is CC(Cc1ccccc1N1CCNC(=O)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is QGJRYGQQDHTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(14(18)19)8-11-4-2-3-5-12(11)16-7-6-15-13(17)9-16/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid?
2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117410307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).