1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C18H31F3N2O6 — CID 174057004

IUPAC1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H](CC(=O)OC(C)(C)C)CN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4.C2HF3O2/c1-16(2,3)22-14(19)10-13(17(4)5)11-18-8-6-12(7-9-18)15(20)21;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3,(H,20,21);(H,6,7)/t13-;/m0./s1
InChIKeyKMDBAYOZMFMAEK-ZOWNYOTGSA-N
MW428.45 g/mol
LogP2.08
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 174057004) has the molecular formula C18H31F3N2O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID174057004
Molecular FormulaC18H31F3N2O6
Molecular Weight428.45 g/mol
Exact Mass428.21
IUPAC Name1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H](CC(=O)OC(C)(C)C)CN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O4.C2HF3O2/c1-16(2,3)22-14(19)10-13(17(4)5)11-18-8-6-12(7-9-18)15(20)21;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3,(H,20,21);(H,6,7)/t13-;/m0./s1
InChIKeyKMDBAYOZMFMAEK-ZOWNYOTGSA-N
XLogP2.08
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(Dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
CID 166463606
(2,2,2-trifluoroacetyl) 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylate
CID 169769107
(3R,4R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 145869381
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-(dimethylamino)piperidine-4-carboxylic acid
CID 165909912
1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid
CID 169768624

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 174057004) is 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)[C@@H](CC(=O)OC(C)(C)C)CN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KMDBAYOZMFMAEK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H30N2O4.C2HF3O2/c1-16(2,3)22-14(19)10-13(17(4)5)11-18-8-6-12(7-9-18)15(20)21;3-2(4,5)1(6)7/h12-13H,6-11H2,1-5H3,(H,20,21);(H,6,7)/t13-;/m0./s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174057004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).