1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C16H18F3NO4 — CID 167776370

IUPAC1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-24-7-3-6-20-13(21)9-12(15(22)23)14(20)10-4-2-5-11(8-10)16(17,18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3,(H,22,23)
InChIKeyFVDJXRDFPLUGHY-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.72
Rot. Bonds6

About 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 167776370) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID167776370
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC(C(=O)O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO4/c1-24-7-3-6-20-13(21)9-12(15(22)23)14(20)10-4-2-5-11(8-10)16(17,18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3,(H,22,23)
InChIKeyFVDJXRDFPLUGHY-UHFFFAOYSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 167776370) is 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is COCCCN1C(=O)CC(C(=O)O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FVDJXRDFPLUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-24-7-3-6-20-13(21)9-12(15(22)23)14(20)10-4-2-5-11(8-10)16(17,18)19/h2,4-5,8,12,14H,3,6-7,9H2,1H3,(H,22,23).
What are the key properties of 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167776370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).