methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

C13H18F6N2O3 — CID 177032329

IUPACmethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H18F6N2O3/c1-8(9(22)24-2)20-10(23)11(13(17,18)19)3-5-21(6-4-11)7-12(14,15)16/h8H,3-7H2,1-2H3,(H,20,23)/t8-/m0/s1
InChIKeyCUARITWWAHRNDU-QMMMGPOBSA-N
MW364.29 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 177032329) has the molecular formula C13H18F6N2O3 and a molecular weight of 364.29 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID177032329
Molecular FormulaC13H18F6N2O3
Molecular Weight364.29 g/mol
Exact Mass364.12
IUPAC Namemethyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H18F6N2O3/c1-8(9(22)24-2)20-10(23)11(13(17,18)19)3-5-21(6-4-11)7-12(14,15)16/h8H,3-7H2,1-2H3,(H,20,23)/t8-/m0/s1
InChIKeyCUARITWWAHRNDU-QMMMGPOBSA-N
XLogP1.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

Acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 66644799
Methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 91275869
Ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
CID 170587441
Methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
CID 170587448
Methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene
CID 170587742
butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate
CID 175892711
Methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid
CID 25157731
Methyl 3-[(4-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 63122134
Methyl 2-acetamido-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate
CID 65537649
Trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 66644800
2-[(4-Ethylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258002
2-[(4-Methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258755

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (CID 177032329) is methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is CUARITWWAHRNDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F6N2O3/c1-8(9(22)24-2)20-10(23)11(13(17,18)19)3-5-21(6-4-11)7-12(14,15)16/h8H,3-7H2,1-2H3,(H,20,23)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 364.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 177032329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).