(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid

C16H22FNO3 — CID 133115881

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOCCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3/c1-2-8-21-9-7-18-10-14(15(11-18)16(19)20)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyJWQZGKAEQHHIDE-CABCVRRESA-N
MW295.35 g/mol
LogP2.35
Rot. Bonds7

About (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid (PubChem CID 133115881) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
PubChem CID133115881
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOCCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO3/c1-2-8-21-9-7-18-10-14(15(11-18)16(19)20)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyJWQZGKAEQHHIDE-CABCVRRESA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-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 (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid (CID 133115881) is (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid is CCCOCCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JWQZGKAEQHHIDE-CABCVRRESA-N. The full InChI is InChI=1S/C16H22FNO3/c1-2-8-21-9-7-18-10-14(15(11-18)16(19)20)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133115881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).