1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid

C10H14F3NO4 — CID 63030408

IUPAC1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)6-18-4-2-8(15)14-3-1-7(5-14)9(16)17/h7H,1-6H2,(H,16,17)
InChIKeyBZUSMONJCGPSGK-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.89
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030408) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63030408
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)6-18-4-2-8(15)14-3-1-7(5-14)9(16)17/h7H,1-6H2,(H,16,17)
InChIKeyBZUSMONJCGPSGK-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 106839016
2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholin-2-yl]acetic acid
CID 66435738
1-(3-ethoxypropanoyl)piperidine-4-carboxylic acid
CID 53211434
1-(3-cyclobutylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119355276
(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689535
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
2-[3-(2,2,2-trifluoroethoxy)propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891044
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95768722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 63030408) is 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BZUSMONJCGPSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)6-18-4-2-8(15)14-3-1-7(5-14)9(16)17/h7H,1-6H2,(H,16,17).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).