2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid

C13H22F3N3O2 — CID 63054189

IUPAC2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)C(CCN1CCN(CC(F)(F)F)CC1)NC1CC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-7-5-18(6-8-19)4-3-11(12(20)21)17-10-1-2-10/h10-11,17H,1-9H2,(H,20,21)
InChIKeyBCZALXDMUIGRSW-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.76
Rot. Bonds7

About 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid

2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (PubChem CID 63054189) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
PubChem CID63054189
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)C(CCN1CCN(CC(F)(F)F)CC1)NC1CC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-7-5-18(6-8-19)4-3-11(12(20)21)17-10-1-2-10/h10-11,17H,1-9H2,(H,20,21)
InChIKeyBCZALXDMUIGRSW-UHFFFAOYSA-N
XLogP0.76
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid
CID 55145645
2-(cyclopropylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoic acid
CID 55142771
2-(cyclopropylamino)-4-(4,4-dimethylpiperidin-1-yl)butanoic acid
CID 63055407
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054192
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
(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-(cyclopropylamino)-4-(4-cyclopropylpiperazin-1-yl)butanamide
CID 55144900
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
2-(propan-2-ylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62967934
2-(cyclopropylamino)-4-(4-propan-2-ylpiperazin-1-yl)butanamide
CID 63055622

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid (CID 63054189) is 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is O=C(O)C(CCN1CCN(CC(F)(F)F)CC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
The InChIKey is BCZALXDMUIGRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)9-19-7-5-18(6-8-19)4-3-11(12(20)21)17-10-1-2-10/h10-11,17H,1-9H2,(H,20,21).
What are the key properties of 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid?
2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid has a molecular weight of 309.33 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 63054189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).