(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid

C16H27F3N2O5S — CID 175228406

IUPAC(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H27F3N2O5S/c1-9(2)12(20-27(25,26)16(17,18)19)13(22)21-7-6-10(15(3,4)5)8-11(21)14(23)24/h9-12,20H,6-8H2,1-5H3,(H,23,24)/t10-,11+,12?/m1/s1
InChIKeyIANDYTCFLSWZDY-UBNQGINQSA-N
MW416.46 g/mol
LogP2.19
Rot. Bonds5

About (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid

(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid (PubChem CID 175228406) has the molecular formula C16H27F3N2O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
PubChem CID175228406
Molecular FormulaC16H27F3N2O5S
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H27F3N2O5S/c1-9(2)12(20-27(25,26)16(17,18)19)13(22)21-7-6-10(15(3,4)5)8-11(21)14(23)24/h9-12,20H,6-8H2,1-5H3,(H,23,24)/t10-,11+,12?/m1/s1
InChIKeyIANDYTCFLSWZDY-UBNQGINQSA-N
XLogP2.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175228402
1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175883803
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid
CID 68800254
4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
CID 103309287
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
CID 177280035
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 104921851
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929
CID 23435303
CID 23435303
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid (CID 175228406) is (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid is CC(C)C(NS(=O)(=O)C(F)(F)F)C(=O)N1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid?
The InChIKey is IANDYTCFLSWZDY-UBNQGINQSA-N. The full InChI is InChI=1S/C16H27F3N2O5S/c1-9(2)12(20-27(25,26)16(17,18)19)13(22)21-7-6-10(15(3,4)5)8-11(21)14(23)24/h9-12,20H,6-8H2,1-5H3,(H,23,24)/t10-,11+,12?/m1/s1.
What are the key properties of (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid?
(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).