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

C9H13F3N2O4 — CID 61183616

IUPAC4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O4/c1-18-5-2-6(7(15)16)14(3-5)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyLDQJNTLFOMXVKP-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.43
Rot. Bonds3

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

4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61183616) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID61183616
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O4/c1-18-5-2-6(7(15)16)14(3-5)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyLDQJNTLFOMXVKP-UHFFFAOYSA-N
XLogP0.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 61183616) is 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LDQJNTLFOMXVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-18-5-2-6(7(15)16)14(3-5)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61183616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).