methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C8H14F3NO4 — CID 172769402

IUPACmethyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2.C2HF3O2/c1-6(2,4-7)5(8)9-3;3-2(4,5)1(6)7/h4,7H2,1-3H3;(H,6,7)
InChIKeyMTCYDTPXOVJCGY-UHFFFAOYSA-N
MW245.20 g/mol
LogP0.78
Rot. Bonds2

About methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 172769402) has the molecular formula C8H14F3NO4 and a molecular weight of 245.20 g/mol. Its IUPAC name is methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID172769402
Molecular FormulaC8H14F3NO4
Molecular Weight245.20 g/mol
Exact Mass245.09
IUPAC Namemethyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2.C2HF3O2/c1-6(2,4-7)5(8)9-3;3-2(4,5)1(6)7/h4,7H2,1-3H3;(H,6,7)
InChIKeyMTCYDTPXOVJCGY-UHFFFAOYSA-N
XLogP0.78
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 172769402) is methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is COC(=O)C(C)(C)CN.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MTCYDTPXOVJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C2HF3O2/c1-6(2,4-7)5(8)9-3;3-2(4,5)1(6)7/h4,7H2,1-3H3;(H,6,7).
What are the key properties of methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?
methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 245.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172769402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).