[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate

C10H18F3NO4 — CID 10516372

IUPAC[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate
SMILESCCC[NH2+][C@H](C(=O)O)C(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H17NO2.C2HF3O2/c1-4-5-9-7(6(2)3)8(10)11;3-2(4,5)1(6)7/h6-7,9H,4-5H2,1-3H3,(H,10,11);(H,6,7)/t7-;/m0./s1
InChIKeyIVPFNVQDWGJTLC-FJXQXJEOSA-N
MW273.25 g/mol
LogP-0.63
Rot. Bonds5

About [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate

[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate (PubChem CID 10516372) has the molecular formula C10H18F3NO4 and a molecular weight of 273.25 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate
PubChem CID10516372
Molecular FormulaC10H18F3NO4
Molecular Weight273.25 g/mol
Exact Mass273.12
IUPAC Name[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate
SMILESCCC[NH2+][C@H](C(=O)O)C(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H17NO2.C2HF3O2/c1-4-5-9-7(6(2)3)8(10)11;3-2(4,5)1(6)7/h6-7,9H,4-5H2,1-3H3,(H,10,11);(H,6,7)/t7-;/m0./s1
InChIKeyIVPFNVQDWGJTLC-FJXQXJEOSA-N
XLogP-0.63
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate (CID 10516372) is [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate is CCC[NH2+][C@H](C(=O)O)C(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate?
The InChIKey is IVPFNVQDWGJTLC-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H17NO2.C2HF3O2/c1-4-5-9-7(6(2)3)8(10)11;3-2(4,5)1(6)7/h6-7,9H,4-5H2,1-3H3,(H,10,11);(H,6,7)/t7-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate?
[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate has a molecular weight of 273.25 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10516372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).