2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C14H23F6N3O5 — CID 161072699

IUPAC2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)C[N+]1(C)CCC[C@H](N)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H21N3O.2C2HF3O2/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13;2*3-2(4,5)1(6)7/h9H,3-8,11H2,1-2H3;2*(H,6,7)/t9-,13?;;/m0../s1
InChIKeyAZMUSOLUOAQIIS-YJDRVXNYSA-N
MW427.34 g/mol
LogP-0.38
Rot. Bonds3

About 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 161072699) has the molecular formula C14H23F6N3O5 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID161072699
Molecular FormulaC14H23F6N3O5
Molecular Weight427.34 g/mol
Exact Mass427.15
IUPAC Name2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)C[N+]1(C)CCC[C@H](N)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H21N3O.2C2HF3O2/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13;2*3-2(4,5)1(6)7/h9H,3-8,11H2,1-2H3;2*(H,6,7)/t9-,13?;;/m0../s1
InChIKeyAZMUSOLUOAQIIS-YJDRVXNYSA-N
XLogP-0.38
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 161072699) is 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCNC(=O)C[N+]1(C)CCC[C@H](N)C1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is AZMUSOLUOAQIIS-YJDRVXNYSA-N. The full InChI is InChI=1S/C10H21N3O.2C2HF3O2/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13;2*3-2(4,5)1(6)7/h9H,3-8,11H2,1-2H3;2*(H,6,7)/t9-,13?;;/m0../s1.
What are the key properties of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 427.34 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161072699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).