[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate

C13H19F3N2O6 — CID 57029767

IUPAC[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESCOC(=O)COC1CCN(C(=O)[C@H](C)NOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O6/c1-8(17-24-12(21)13(14,15)16)11(20)18-5-3-9(4-6-18)23-7-10(19)22-2/h8-9,17H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySVHOKAXXKLNWRJ-QMMMGPOBSA-N
MW356.30 g/mol
LogP0.17
Rot. Bonds6

About [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate

[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 57029767) has the molecular formula C13H19F3N2O6 and a molecular weight of 356.30 g/mol. Its IUPAC name is [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate
PubChem CID57029767
Molecular FormulaC13H19F3N2O6
Molecular Weight356.30 g/mol
Exact Mass356.12
IUPAC Name[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESCOC(=O)COC1CCN(C(=O)[C@H](C)NOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O6/c1-8(17-24-12(21)13(14,15)16)11(20)18-5-3-9(4-6-18)23-7-10(19)22-2/h8-9,17H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySVHOKAXXKLNWRJ-QMMMGPOBSA-N
XLogP0.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl N-(L-alanyl)-4-piperidinyloxy-acetate trifluoroacetate
CID 22880364
[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
CID 129260872
[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
CID 129260875
[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
CID 129260883
[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
CID 129260984
[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
CID 129260985
2-[1-(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl]oxyacetic acid
CID 79810798
tert-butyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate
CID 10085401
2-[1-(2-Aminopropanoyl)piperidin-4-yl]oxyacetic acid
CID 22665771
methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate
CID 22880365
tert-butyl 2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]oxyacetate
CID 54420290
2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetic acid
CID 54502779

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate (CID 57029767) is [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate is COC(=O)COC1CCN(C(=O)[C@H](C)NOC(=O)C(F)(F)F)CC1.
What is the InChIKey of [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is SVHOKAXXKLNWRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19F3N2O6/c1-8(17-24-12(21)13(14,15)16)11(20)18-5-3-9(4-6-18)23-7-10(19)22-2/h8-9,17H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate?
[[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 356.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]-1-oxopropan-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57029767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).