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

C14H25F3N2O2 — CID 83992600

IUPAC3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCCCCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C14H25F3N2O2/c1-2-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21/h11-12,18H,2-10H2,1H3,(H,20,21)
InChIKeyMGUDAVMMCGHARW-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.49
Rot. Bonds8

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

3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (PubChem CID 83992600) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
PubChem CID83992600
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Name3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid
SMILESCCCCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C14H25F3N2O2/c1-2-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21/h11-12,18H,2-10H2,1H3,(H,20,21)
InChIKeyMGUDAVMMCGHARW-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.49
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
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-[[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
2-Amino-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 61743955
3-[4-[3-(Trifluoromethyl)cyclohexyl]piperazin-1-yl]propanoic acid
CID 65055381
3-[4-[4-(Trifluoromethyl)cyclohexyl]piperazin-1-yl]propanoic acid
CID 65055671
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
2-(Ethylamino)-2-methyl-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 65530437

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid (CID 83992600) is 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is CCCCC1CC(NCC(F)(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
The InChIKey is MGUDAVMMCGHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-2-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21/h11-12,18H,2-10H2,1H3,(H,20,21).
What are the key properties of 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid?
3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid has a molecular weight of 310.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 83992600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).