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

C12H21F3N2O2 — CID 83992598

IUPAC3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C12H21F3N2O2/c1-2-9-5-10(16-8-12(13,14)15)7-17(6-9)4-3-11(18)19/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyIPEJMRQJUGOLGB-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.71
Rot. Bonds6

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

3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (PubChem CID 83992598) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
PubChem CID83992598
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C12H21F3N2O2/c1-2-9-5-10(16-8-12(13,14)15)7-17(6-9)4-3-11(18)19/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyIPEJMRQJUGOLGB-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Azetidin-3-yl)-4-methylpiperidin-4-ol;2,2,2-trifluoroacetic acid
CID 22061286
(1-Propan-2-ylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 23018851
3-[(4-Methylpiperazin-1-yl)methyl]cyclopentan-1-amine;2,2,2-trifluoroacetic acid
CID 68834679
1-(2-Methylpropyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 117604388
3-[cis-3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]-2,2-dimethyl-propanoic acid
CID 163211407
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
(2R)-1-methyl-2-propan-2-ylpiperazine;2,2,2-trifluoroacetic acid
CID 174213879
(3S)-6,6-dimethylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 176263014

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (CID 83992598) is 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is CCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The InChIKey is IPEJMRQJUGOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-9-5-10(16-8-12(13,14)15)7-17(6-9)4-3-11(18)19/h9-10,16H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 83992598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).