2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

C9H12F3NO4 — CID 61170790

IUPAC2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C9H12F3NO4/c1-8(6(14)15,5-2-3-5)13-7(16)17-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyIQOLEVOPYWDEKV-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.53
Rot. Bonds4

About 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (PubChem CID 61170790) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
PubChem CID61170790
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCC(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C9H12F3NO4/c1-8(6(14)15,5-2-3-5)13-7(16)17-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15)
InChIKeyIQOLEVOPYWDEKV-UHFFFAOYSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (CID 61170790) is 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is CC(NC(=O)OCC(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The InChIKey is IQOLEVOPYWDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-8(6(14)15,5-2-3-5)13-7(16)17-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid has a molecular weight of 255.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 61170790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).