6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid

C14H21F3N2O4 — CID 122112763

IUPAC6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C14H21F3N2O4/c1-7(2)10(18-13(23)14(15,16)17)11(20)19-6-9(12(21)22)5-4-8(19)3/h7-10H,4-6H2,1-3H3,(H,18,23)(H,21,22)/t8?,9?,10-/m0/s1
InChIKeyCMHQDEGXLHBJGU-RTBKNWGFSA-N
MW338.33 g/mol
LogP1.40
Rot. Bonds4

About 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid

6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid (PubChem CID 122112763) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid
PubChem CID122112763
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C14H21F3N2O4/c1-7(2)10(18-13(23)14(15,16)17)11(20)19-6-9(12(21)22)5-4-8(19)3/h7-10H,4-6H2,1-3H3,(H,18,23)(H,21,22)/t8?,9?,10-/m0/s1
InChIKeyCMHQDEGXLHBJGU-RTBKNWGFSA-N
XLogP1.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
1-(3-ethyl-2-methylpentanoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112693
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
6-methyl-1-[5-oxo-5-(propan-2-ylamino)pentanoyl]piperidine-3-carboxylic acid
CID 122113639
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11798296
1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122112934
1-[2-[(4-chlorobenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114461
1-[2-(furan-2-carbonylamino)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083894
4-fluoro-N-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 51145484
1-(bicyclo[4.1.0]heptane-7-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083654
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid (CID 122112763) is 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid?
The InChIKey is CMHQDEGXLHBJGU-RTBKNWGFSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-7(2)10(18-13(23)14(15,16)17)11(20)19-6-9(12(21)22)5-4-8(19)3/h7-10H,4-6H2,1-3H3,(H,18,23)(H,21,22)/t8?,9?,10-/m0/s1.
What are the key properties of 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid?
6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122112763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).