2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C14H18N2O3 — CID 2996975

IUPAC2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10-2-4-11(5-3-10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJFUFURNMLIXMKG-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.77
Rot. Bonds4

About 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 2996975) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID2996975
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10-2-4-11(5-3-10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJFUFURNMLIXMKG-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 2996975) is 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is JFUFURNMLIXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-2-4-11(5-3-10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 2996975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).