(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid

C7H13F3N2O4 — CID 86625723

IUPAC(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2O2.C2HF3O2/c1-4(6)5(8)7(2)9-3;3-2(4,5)1(6)7/h4H,6H2,1-3H3;(H,6,7)/t4-;/m0./s1
InChIKeyNZUKJBIKTPBVLX-WCCKRBBISA-N
MW246.18 g/mol
LogP-0.01
Rot. Bonds2

About (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 86625723) has the molecular formula C7H13F3N2O4 and a molecular weight of 246.18 g/mol. Its IUPAC name is (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID86625723
Molecular FormulaC7H13F3N2O4
Molecular Weight246.18 g/mol
Exact Mass246.08
IUPAC Name(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCON(C)C(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2O2.C2HF3O2/c1-4(6)5(8)7(2)9-3;3-2(4,5)1(6)7/h4H,6H2,1-3H3;(H,6,7)/t4-;/m0./s1
InChIKeyNZUKJBIKTPBVLX-WCCKRBBISA-N
XLogP-0.01
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 86625723) is (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid is CON(C)C(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NZUKJBIKTPBVLX-WCCKRBBISA-N. The full InChI is InChI=1S/C5H12N2O2.C2HF3O2/c1-4(6)5(8)7(2)9-3;3-2(4,5)1(6)7/h4H,6H2,1-3H3;(H,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 246.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methoxy-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86625723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).