methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C13H21F3N2O3 — CID 106739416

IUPACmethyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCNC(C)C1
InChIInChI=1S/C13H21F3N2O3/c1-9-7-10(3-5-17-9)12(20)18(8-13(14,15)16)6-4-11(19)21-2/h9-10,17H,3-8H2,1-2H3
InChIKeyXLXLPIADEJGMPW-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 106739416) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID106739416
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C1CCNC(C)C1
InChIInChI=1S/C13H21F3N2O3/c1-9-7-10(3-5-17-9)12(20)18(8-13(14,15)16)6-4-11(19)21-2/h9-10,17H,3-8H2,1-2H3
InChIKeyXLXLPIADEJGMPW-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-methyl (3R,4R)-3-(trifluoroacetamido)piperidine-4-carboxylate
CID 165677235
FC(C(=O)NC1Cnccc1C(=O)OC)(F)F
CID 122702825
N-ethyl-N-(1-piperidin-4-ylpropyl)acetamide;2,2,2-trifluoroacetic acid
CID 126511715
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
CID 146429203
N-propan-2-ylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166667263
2-Methylpropyl 3,3-difluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 168164769
2,6-Dimethylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 174863048
N-(1-piperidin-4-ylpropyl)butanamide;2,2,2-trifluoroacetic acid
CID 175198477
2,2,2-Trifluoroethyl 4-(1-cyclopropylethylcarbamoyl)piperidine-1-carboxylate
CID 47016949
Methyl 1-[3-(2,2,2-trifluoroethylamino)propanoyl]piperidine-4-carboxylate
CID 60263298
2,2,2-Trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-Trifluoroethyl 4-(butylcarbamoyl)piperidine-1-carboxylate
CID 60707044

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 106739416) is methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C1CCNC(C)C1.
What is the InChIKey of methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is XLXLPIADEJGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9-7-10(3-5-17-9)12(20)18(8-13(14,15)16)6-4-11(19)21-2/h9-10,17H,3-8H2,1-2H3.
What are the key properties of methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 106739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).