2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid

C9H14F3NO3 — CID 82956739

IUPAC2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid
SMILESO=C(O)C(COCCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)3-4-16-5-7(8(14)15)13-6-1-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyMSXKYFWPQYXXQU-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.16
Rot. Bonds7

About 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid

2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid (PubChem CID 82956739) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid
PubChem CID82956739
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid
SMILESO=C(O)C(COCCC(F)(F)F)NC1CC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)3-4-16-5-7(8(14)15)13-6-1-2-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyMSXKYFWPQYXXQU-UHFFFAOYSA-N
XLogP1.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid (CID 82956739) is 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid is O=C(O)C(COCCC(F)(F)F)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid?
The InChIKey is MSXKYFWPQYXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)3-4-16-5-7(8(14)15)13-6-1-2-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid?
2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid is sourced from PubChem (CID 82956739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).