3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid

C13H23F3N2O2 — CID 83992601

IUPAC3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCC(C)C1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)10-5-11(17-8-13(14,15)16)7-18(6-10)4-3-12(19)20/h9-11,17H,3-8H2,1-2H3,(H,19,20)
InChIKeyKZYLQCAVDBSCLQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.96
Rot. Bonds6

About 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid

3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (PubChem CID 83992601) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
PubChem CID83992601
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCC(C)C1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)10-5-11(17-8-13(14,15)16)7-18(6-10)4-3-12(19)20/h9-11,17H,3-8H2,1-2H3,(H,19,20)
InChIKeyKZYLQCAVDBSCLQ-UHFFFAOYSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-Methylpiperazin-1-yl)methyl]cyclopentan-1-amine;2,2,2-trifluoroacetic acid
CID 68834679
1-Isopropyl-[4,4']bipiperidine triflouroacetate
CID 69239836
3-[Methyl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334284
Ethane;3-[methyl-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334356
3-[Methyl-[2-[3-(trifluoromethyl)pyrrolidin-2-yl]ethyl]amino]propanoic acid
CID 172334357
3-[Methyl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172334645
Ethane;3-[methyl-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]amino]propanoic acid
CID 172335011
(3S)-6,6-dimethylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 176263014
2-Amino-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 61743955
2-(Ethylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530051
2-Methyl-2-(propan-2-ylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530053
2-(Propan-2-ylamino)-3-[4-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530253

Frequently Asked Questions

What is the IUPAC name of 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (CID 83992601) is 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is CC(C)C1CC(NCC(F)(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The InChIKey is KZYLQCAVDBSCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(2)10-5-11(17-8-13(14,15)16)7-18(6-10)4-3-12(19)20/h9-11,17H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 83992601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).