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

C13H14F2N2O3 — CID 2997341

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O3/c14-9-2-1-8(5-10(9)15)7-17-4-3-16-13(20)11(17)6-12(18)19/h1-2,5,11H,3-4,6-7H2,(H,16,20)(H,18,19)
InChIKeyGHDGMVQYDHCGOI-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.74
Rot. Bonds4

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

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 2997341) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID2997341
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N2O3/c14-9-2-1-8(5-10(9)15)7-17-4-3-16-13(20)11(17)6-12(18)19/h1-2,5,11H,3-4,6-7H2,(H,16,20)(H,18,19)
InChIKeyGHDGMVQYDHCGOI-UHFFFAOYSA-N
XLogP0.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 2997341) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is GHDGMVQYDHCGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-2-1-8(5-10(9)15)7-17-4-3-16-13(20)11(17)6-12(18)19/h1-2,5,11H,3-4,6-7H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 284.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 2997341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).