2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C12H22F3N3O2 — CID 62967934

IUPAC2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H22F3N3O2/c1-9(2)16-10(11(19)20)7-17-3-5-18(6-4-17)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyAWYAGIYNAYVYBQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.62
Rot. Bonds6

About 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 62967934) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID62967934
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H22F3N3O2/c1-9(2)16-10(11(19)20)7-17-3-5-18(6-4-17)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyAWYAGIYNAYVYBQ-UHFFFAOYSA-N
XLogP0.62
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 55141166
3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55217366
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
2-(propylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 62968259
ethane;1-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 168904282
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969693
(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054189

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 62967934) is 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is CC(C)NC(CN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is AWYAGIYNAYVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-9(2)16-10(11(19)20)7-17-3-5-18(6-4-17)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62967934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).