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

C14H16F2N2O3 — CID 115529673

IUPAC2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)F)c1
InChIInChI=1S/C14H16F2N2O3/c15-13(16)10-3-1-2-9(6-10)8-18-5-4-17-14(21)11(18)7-12(19)20/h1-3,6,11,13H,4-5,7-8H2,(H,17,21)(H,19,20)
InChIKeyQIOQNWWILHZTEF-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.40
Rot. Bonds5

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

2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 115529673) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID115529673
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)F)c1
InChIInChI=1S/C14H16F2N2O3/c15-13(16)10-3-1-2-9(6-10)8-18-5-4-17-14(21)11(18)7-12(19)20/h1-3,6,11,13H,4-5,7-8H2,(H,17,21)(H,19,20)
InChIKeyQIOQNWWILHZTEF-UHFFFAOYSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[4-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115525652
2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071302
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848345
2-[(2R)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95726046
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
N-methyl-2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95720629
2-[3-oxo-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-yl]acetohydrazide
CID 54847941
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (CID 115529673) is 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)F)c1.
What is the InChIKey of 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is QIOQNWWILHZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-13(16)10-3-1-2-9(6-10)8-18-5-4-17-14(21)11(18)7-12(19)20/h1-3,6,11,13H,4-5,7-8H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 115529673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).