methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

C13H23F3N2O2 — CID 43776159

IUPACmethyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](NC1CCN(CC(F)(F)F)CC1)C(C)C
InChIInChI=1S/C13H23F3N2O2/c1-9(2)11(12(19)20-3)17-10-4-6-18(7-5-10)8-13(14,15)16/h9-11,17H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyZCNFXSNAMGFYIE-NSHDSACASA-N
MW296.33 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (PubChem CID 43776159) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
PubChem CID43776159
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Namemethyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](NC1CCN(CC(F)(F)F)CC1)C(C)C
InChIInChI=1S/C13H23F3N2O2/c1-9(2)11(12(19)20-3)17-10-4-6-18(7-5-10)8-13(14,15)16/h9-11,17H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyZCNFXSNAMGFYIE-NSHDSACASA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
CID 164633061
piperidine;(2,2,2-trifluoroacetyl) (2S)-2-aminobutanoate
CID 88082494
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-aminopropanoate
CID 156835214
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-aminopropanoate;hydrochloride
CID 166063089
Methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate
CID 175000792
Methyl 2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]acetate
CID 43756914
Methyl 4-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pentanoate
CID 43782288
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propanoate
CID 43786787
Methyl 2-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propanoate
CID 43787216
Methyl 3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pentanoate
CID 43788499
Methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
CID 54892519
Methyl 1-ethyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
CID 54892758

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (CID 43776159) is methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is COC(=O)[C@@H](NC1CCN(CC(F)(F)F)CC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The InChIKey is ZCNFXSNAMGFYIE-NSHDSACASA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(2)11(12(19)20-3)17-10-4-6-18(7-5-10)8-13(14,15)16/h9-11,17H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate has a molecular weight of 296.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 43776159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).