2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H16F3N3O4 — CID 79264642

IUPAC2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1C(=O)NCCN1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-2-7-9(20)15-3-4-17(7)10(21)16(5-8(18)19)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeySNZBBYZMVRBNPI-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.27
Rot. Bonds4

About 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264642) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264642
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1C(=O)NCCN1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-2-7-9(20)15-3-4-17(7)10(21)16(5-8(18)19)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeySNZBBYZMVRBNPI-UHFFFAOYSA-N
XLogP0.27
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethyl-6-methylpiperazin-2-one trifluoroacetate
CID 117821776
(2S)-2-amino-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 134519817
2-amino-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 134519819
2-Amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519821
(2S)-1-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
CID 134519823
1-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
CID 134519824
1-(4-Acetyl-3,5-dimethylpiperazin-1-yl)-2-aminobutan-1-one;2,2,2-trifluoroacetic acid
CID 134519825
2-(Piperazine-2-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 170156919
2,2,2-trifluoroacetic acid;(2R)-N,N,2-trimethylpiperazine-1-carboxamide
CID 175748696
2,2,2-trifluoroacetic acid;N,N,2-trimethylpiperazine-1-carboxamide
CID 175748717
2,2,2-trifluoroacetic acid;(2S)-N,N,2-trimethylpiperazine-1-carboxamide
CID 175748741
1-Ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 44613836

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264642) is 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCC1C(=O)NCCN1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SNZBBYZMVRBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-2-7-9(20)15-3-4-17(7)10(21)16(5-8(18)19)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.26 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3-oxopiperazine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).