2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid

C14H18N2O3 — CID 63605930

IUPAC2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CCNC(=O)C2(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-4-5-11(10(8-9)12(17)18)16-7-6-15-13(19)14(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeySVPJBVNEYNMRGP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.41
Rot. Bonds2

About 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid (PubChem CID 63605930) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
PubChem CID63605930
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CCNC(=O)C2(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-4-5-11(10(8-9)12(17)18)16-7-6-15-13(19)14(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeySVPJBVNEYNMRGP-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid (CID 63605930) is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid is Cc1ccc(N2CCNC(=O)C2(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid?
The InChIKey is SVPJBVNEYNMRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-4-5-11(10(8-9)12(17)18)16-7-6-15-13(19)14(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid?
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid is sourced from PubChem (CID 63605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).