2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C26H26FNO3 — CID 58218705

IUPAC2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1cc(COc2ccc(N3CCC[C@H]3CC(=O)O)cc2)ccc1-c1ccccc1F
InChIInChI=1S/C26H26FNO3/c1-18-15-19(8-13-23(18)24-6-2-3-7-25(24)27)17-31-22-11-9-20(10-12-22)28-14-4-5-21(28)16-26(29)30/h2-3,6-13,15,21H,4-5,14,16-17H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyVZCAZRZOVXOZHH-NRFANRHFSA-N
MW419.50 g/mol
LogP5.82
Rot. Bonds7

About 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218705) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218705
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1cc(COc2ccc(N3CCC[C@H]3CC(=O)O)cc2)ccc1-c1ccccc1F
InChIInChI=1S/C26H26FNO3/c1-18-15-19(8-13-23(18)24-6-2-3-7-25(24)27)17-31-22-11-9-20(10-12-22)28-14-4-5-21(28)16-26(29)30/h2-3,6-13,15,21H,4-5,14,16-17H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyVZCAZRZOVXOZHH-NRFANRHFSA-N
XLogP5.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218705) is 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1cc(COc2ccc(N3CCC[C@H]3CC(=O)O)cc2)ccc1-c1ccccc1F.
What is the InChIKey of 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is VZCAZRZOVXOZHH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-18-15-19(8-13-23(18)24-6-2-3-7-25(24)27)17-31-22-11-9-20(10-12-22)28-14-4-5-21(28)16-26(29)30/h2-3,6-13,15,21H,4-5,14,16-17H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[[4-(2-fluorophenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).