3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

C9H12F3NO4 — CID 61169425

IUPAC3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)OCC(F)(F)F)C1CC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-17-8(16)13(6-1-2-6)4-3-7(14)15/h6H,1-5H2,(H,14,15)
InChIKeyNJCYRRVVNHRTJV-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.62
Rot. Bonds5

About 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (PubChem CID 61169425) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
PubChem CID61169425
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)OCC(F)(F)F)C1CC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-17-8(16)13(6-1-2-6)4-3-7(14)15/h6H,1-5H2,(H,14,15)
InChIKeyNJCYRRVVNHRTJV-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (CID 61169425) is 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is O=C(O)CCN(C(=O)OCC(F)(F)F)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The InChIKey is NJCYRRVVNHRTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)5-17-8(16)13(6-1-2-6)4-3-7(14)15/h6H,1-5H2,(H,14,15).
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid has a molecular weight of 255.19 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 61169425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).