2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C15H20N2O5 — CID 2996868

IUPAC2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1
InChIInChI=1S/C15H20N2O5/c1-21-11-5-10(6-12(7-11)22-2)9-17-4-3-16-15(20)13(17)8-14(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRXOCYZSKLDMEMZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.48
Rot. Bonds6

About 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 2996868) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID2996868
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1
InChIInChI=1S/C15H20N2O5/c1-21-11-5-10(6-12(7-11)22-2)9-17-4-3-16-15(20)13(17)8-14(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRXOCYZSKLDMEMZ-UHFFFAOYSA-N
XLogP0.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 2996868) is 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1.
What is the InChIKey of 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is RXOCYZSKLDMEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-11-5-10(6-12(7-11)22-2)9-17-4-3-16-15(20)13(17)8-14(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 2996868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).