1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H19ClFNO4 — CID 119259702

IUPAC1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C17H19ClFNO4/c18-13-3-1-2-12(10-13)16(5-8-24-9-6-16)14(21)20-7-4-17(19,11-20)15(22)23/h1-3,10H,4-9,11H2,(H,22,23)
InChIKeyOAGFAFLPWLGFPB-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259702) has the molecular formula C17H19ClFNO4 and a molecular weight of 355.79 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259702
Molecular FormulaC17H19ClFNO4
Molecular Weight355.79 g/mol
Exact Mass355.10
IUPAC Name1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C17H19ClFNO4/c18-13-3-1-2-12(10-13)16(5-8-24-9-6-16)14(21)20-7-4-17(19,11-20)15(22)23/h1-3,10H,4-9,11H2,(H,22,23)
InChIKeyOAGFAFLPWLGFPB-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259702) is 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1.
What is the InChIKey of 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is OAGFAFLPWLGFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO4/c18-13-3-1-2-12(10-13)16(5-8-24-9-6-16)14(21)20-7-4-17(19,11-20)15(22)23/h1-3,10H,4-9,11H2,(H,22,23).
What are the key properties of 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 355.79 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)oxane-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).