(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid

C11H19F3N2O2 — CID 165389159

IUPAC(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
SMILESC[C@H](NCC1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-8(10(17)18)15-6-9-2-4-16(5-3-9)7-11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyKPPQSDSPZIXLOW-QMMMGPOBSA-N
MW268.28 g/mol
LogP1.32
Rot. Bonds5

About (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid

(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid (PubChem CID 165389159) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
PubChem CID165389159
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
SMILESC[C@H](NCC1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-8(10(17)18)15-6-9-2-4-16(5-3-9)7-11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyKPPQSDSPZIXLOW-QMMMGPOBSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid with MolForge

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Related Compounds

2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
2-(cyclopentylmethylamino)propanoic acid
CID 61344306
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]ethanamine
CID 62593089
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] (2S)-2-(methylamino)propanoate;dihydrochloride
CID 175306104
(2S)-2-amino-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanoic acid
CID 177277776
methyl 2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 166176346
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 115900778
1-cyclopentyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817447
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid (CID 165389159) is (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid is C[C@H](NCC1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid?
The InChIKey is KPPQSDSPZIXLOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-8(10(17)18)15-6-9-2-4-16(5-3-9)7-11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid?
(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 165389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).