[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride

C11H21Cl2F3N2O2 — CID 175306104

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](C)C(=O)OC1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C11H19F3N2O2.2ClH/c1-8(15-2)10(17)18-9-3-5-16(6-4-9)7-11(12,13)14;;/h8-9,15H,3-7H2,1-2H3;2*1H/t8-;;/m0../s1
InChIKeyZLXNCUBRQHCETA-JZGIKJSDSA-N
MW341.20 g/mol
LogP2.01
Rot. Bonds4

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride

[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride (PubChem CID 175306104) has the molecular formula C11H21Cl2F3N2O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride
PubChem CID175306104
Molecular FormulaC11H21Cl2F3N2O2
Molecular Weight341.20 g/mol
Exact Mass340.09
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](C)C(=O)OC1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C11H19F3N2O2.2ClH/c1-8(15-2)10(17)18-9-3-5-16(6-4-9)7-11(12,13)14;;/h8-9,15H,3-7H2,1-2H3;2*1H/t8-;;/m0../s1
InChIKeyZLXNCUBRQHCETA-JZGIKJSDSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
CID 165389159
methyl 2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 166176346
4-butan-2-yloxy-1-(2,2,2-trifluoroethyl)piperidine
CID 177031923
methyl 3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pentanoate
CID 43788499
2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propan-1-ol
CID 103788940
methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054192
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
CID 119898422
(2R)-2-hydroxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetamide
CID 129489847
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride (CID 175306104) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride is CN[C@@H](C)C(=O)OC1CCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride?
The InChIKey is ZLXNCUBRQHCETA-JZGIKJSDSA-N. The full InChI is InChI=1S/C11H19F3N2O2.2ClH/c1-8(15-2)10(17)18-9-3-5-16(6-4-9)7-11(12,13)14;;/h8-9,15H,3-7H2,1-2H3;2*1H/t8-;;/m0../s1.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride has a molecular weight of 341.20 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride is sourced from PubChem (CID 175306104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).