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

C15H22F3N3O5 — CID 59108708

IUPAC2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESC=CCOC(=O)N1CCN(C(C)(C)C(=O)O)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H22F3N3O5/c1-4-7-26-13(25)21-6-5-20(14(2,3)12(23)24)8-10(21)11(22)19-9-15(16,17)18/h4,10H,1,5-9H2,2-3H3,(H,19,22)(H,23,24)/t10-/m0/s1
InChIKeyVHFAQQLVFWEDMT-JTQLQIEISA-N
MW381.35 g/mol
LogP0.84
Rot. Bonds6

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

2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 59108708) has the molecular formula C15H22F3N3O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID59108708
Molecular FormulaC15H22F3N3O5
Molecular Weight381.35 g/mol
Exact Mass381.15
IUPAC Name2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESC=CCOC(=O)N1CCN(C(C)(C)C(=O)O)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H22F3N3O5/c1-4-7-26-13(25)21-6-5-20(14(2,3)12(23)24)8-10(21)11(22)19-9-15(16,17)18/h4,10H,1,5-9H2,2-3H3,(H,19,22)(H,23,24)/t10-/m0/s1
InChIKeyVHFAQQLVFWEDMT-JTQLQIEISA-N
XLogP0.84
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 59108708) is 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid is C=CCOC(=O)N1CCN(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-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is VHFAQQLVFWEDMT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F3N3O5/c1-4-7-26-13(25)21-6-5-20(14(2,3)12(23)24)8-10(21)11(22)19-9-15(16,17)18/h4,10H,1,5-9H2,2-3H3,(H,19,22)(H,23,24)/t10-/m0/s1.
What are the key properties of 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid?
2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 381.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3S)-4-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 59108708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).