1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C9H13F3N2O4 — CID 122011443

IUPAC1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCOC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)18-4-2-13-8(17)14-3-1-6(5-14)7(15)16/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyUFDMKEUKYXCHTD-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.64
Rot. Bonds4

About 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011443) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011443
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCOC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)18-4-2-13-8(17)14-3-1-6(5-14)7(15)16/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyUFDMKEUKYXCHTD-UHFFFAOYSA-N
XLogP0.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.64
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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Related Compounds

1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
1-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114128644
1-(2-piperidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55149905
1-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032084
(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985
(3R)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120067
1-[(3-ethoxy-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031772
(3S)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125882
1-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 79400729
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
1-[2-(3-chloro-4-fluorophenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016057

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122011443) is 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCOC(F)(F)F)C1.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UFDMKEUKYXCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c10-9(11,12)18-4-2-13-8(17)14-3-1-6(5-14)7(15)16/h6H,1-5H2,(H,13,17)(H,15,16).
What are the key properties of 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).