2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid

C14H22F3N3O3 — CID 101340093

IUPAC2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESC=CCN1CCN(C(C)(C)C(=O)O)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c1-4-5-19-6-7-20(13(2,3)12(22)23)8-10(19)11(21)18-9-14(15,16)17/h4,10H,1,5-9H2,2-3H3,(H,18,21)(H,22,23)/t10-/m0/s1
InChIKeyYHVOSPFPHGRSMU-JTQLQIEISA-N
MW337.34 g/mol
LogP0.70
Rot. Bonds6

About 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid

2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 101340093) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID101340093
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Name2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESC=CCN1CCN(C(C)(C)C(=O)O)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c1-4-5-19-6-7-20(13(2,3)12(22)23)8-10(19)11(21)18-9-14(15,16)17/h4,10H,1,5-9H2,2-3H3,(H,18,21)(H,22,23)/t10-/m0/s1
InChIKeyYHVOSPFPHGRSMU-JTQLQIEISA-N
XLogP0.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 59108708
2-Methyl-2-[4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 20602969
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
3,3,3-Trifluoro-2-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 79789416
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790556
2-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791161
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
3,3,3-Trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79798059
2-[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid
CID 79811716
tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 101340092
3,3,3-Trifluoro-2-methyl-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
CID 107437058
2-[4-[1-Oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]acetic acid
CID 43521932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 101340093) is 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid is C=CCN1CCN(C(C)(C)C(=O)O)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is YHVOSPFPHGRSMU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-4-5-19-6-7-20(13(2,3)12(22)23)8-10(19)11(21)18-9-14(15,16)17/h4,10H,1,5-9H2,2-3H3,(H,18,21)(H,22,23)/t10-/m0/s1.
What are the key properties of 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 337.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 101340093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).