methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid

C13H21F3N2O6 — CID 22880364

IUPACmethyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)COC1CCN(C(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O4.C2HF3O2/c1-8(12)11(15)13-5-3-9(4-6-13)17-7-10(14)16-2;3-2(4,5)1(6)7/h8-9H,3-7,12H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeySAQHLMVVQFAKRH-QRPNPIFTSA-N
MW358.31 g/mol
LogP0.15
Rot. Bonds4

About methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid

methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid (PubChem CID 22880364) has the molecular formula C13H21F3N2O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid
PubChem CID22880364
Molecular FormulaC13H21F3N2O6
Molecular Weight358.31 g/mol
Exact Mass358.14
IUPAC Namemethyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)COC1CCN(C(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O4.C2HF3O2/c1-8(12)11(15)13-5-3-9(4-6-13)17-7-10(14)16-2;3-2(4,5)1(6)7/h8-9H,3-7,12H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeySAQHLMVVQFAKRH-QRPNPIFTSA-N
XLogP0.15
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid (CID 22880364) is methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid is COC(=O)COC1CCN(C(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The InChIKey is SAQHLMVVQFAKRH-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H20N2O4.C2HF3O2/c1-8(12)11(15)13-5-3-9(4-6-13)17-7-10(14)16-2;3-2(4,5)1(6)7/h8-9H,3-7,12H2,1-2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid?
methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid has a molecular weight of 358.31 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]oxyacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22880364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).