2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C20H22FNO3 — CID 58218710

IUPAC2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1COc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H22FNO3/c1-14-4-2-3-5-15(14)13-25-19-8-6-17(7-9-19)22-12-16(21)10-18(22)11-20(23)24/h2-9,16,18H,10-13H2,1H3,(H,23,24)/t16-,18-/m0/s1
InChIKeyUTWLRJIJQVFNQY-WMZOPIPTSA-N
MW343.40 g/mol
LogP3.97
Rot. Bonds6

About 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218710) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218710
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1COc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H22FNO3/c1-14-4-2-3-5-15(14)13-25-19-8-6-17(7-9-19)22-12-16(21)10-18(22)11-20(23)24/h2-9,16,18H,10-13H2,1H3,(H,23,24)/t16-,18-/m0/s1
InChIKeyUTWLRJIJQVFNQY-WMZOPIPTSA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic 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 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218710) is 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1COc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is UTWLRJIJQVFNQY-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14-4-2-3-5-15(14)13-25-19-8-6-17(7-9-19)22-12-16(21)10-18(22)11-20(23)24/h2-9,16,18H,10-13H2,1H3,(H,23,24)/t16-,18-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).