4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid

C9H12F3NO5 — CID 61170397

IUPAC4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO5/c1-17-5-2-6(7(14)15)13(3-5)8(16)18-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyNKAXTYMURMKMAS-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.86
Rot. Bonds3

About 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61170397) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61170397
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO5/c1-17-5-2-6(7(14)15)13(3-5)8(16)18-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyNKAXTYMURMKMAS-UHFFFAOYSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 61170397) is 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NKAXTYMURMKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-17-5-2-6(7(14)15)13(3-5)8(16)18-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).