3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid

C12H20F3N3O3 — CID 80550565

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
SMILESCC(C)(C(=O)NC(C)(C(=O)O)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C12H20F3N3O3/c1-10(2,18-6-4-16-5-7-18)8(19)17-11(3,9(20)21)12(13,14)15/h16H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKFODCCPENWUSTB-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.19
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid (PubChem CID 80550565) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
PubChem CID80550565
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
SMILESCC(C)(C(=O)NC(C)(C(=O)O)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C12H20F3N3O3/c1-10(2,18-6-4-16-5-7-18)8(19)17-11(3,9(20)21)12(13,14)15/h16H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKFODCCPENWUSTB-UHFFFAOYSA-N
XLogP0.19
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid with MolForge

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Related Compounds

2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
3,3,3-trifluoro-2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoic acid
CID 114037966
2-methyl-N-methylsulfonyl-2-piperazin-1-ylpropanamide
CID 103287498
N-ethyl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548345
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798231
2-methyl-2-piperazin-1-yl-N-propylpropanamide
CID 80548473
N-ethoxy-2-methyl-2-piperazin-1-ylpropanamide
CID 80549897
2-methyl-2-piperazin-1-yl-N-prop-2-ynylpropanamide
CID 80548330
N-butan-2-yl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548261
(2S,3S)-3-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]pentanoic acid
CID 80548885
1-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 80547816

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid (CID 80550565) is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid is CC(C)(C(=O)NC(C)(C(=O)O)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid?
The InChIKey is KFODCCPENWUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-10(2,18-6-4-16-5-7-18)8(19)17-11(3,9(20)21)12(13,14)15/h16H,4-7H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid has a molecular weight of 311.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 80550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).