2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid

C25H24FNO3 — CID 58218614

IUPAC2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2)c1
InChIInChI=1S/C25H24FNO3/c1-17-7-12-24(26)23(14-17)18-4-2-6-22(15-18)30-21-10-8-19(9-11-21)27-13-3-5-20(27)16-25(28)29/h2,4,6-12,14-15,20H,3,5,13,16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyIBQURSRQQKYOKE-FQEVSTJZSA-N
MW405.47 g/mol
LogP6.04
Rot. Bonds6

About 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218614) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218614
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2)c1
InChIInChI=1S/C25H24FNO3/c1-17-7-12-24(26)23(14-17)18-4-2-6-22(15-18)30-21-10-8-19(9-11-21)27-13-3-5-20(27)16-25(28)29/h2,4,6-12,14-15,20H,3,5,13,16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyIBQURSRQQKYOKE-FQEVSTJZSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218614) is 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2)c1.
What is the InChIKey of 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is IBQURSRQQKYOKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-17-7-12-24(26)23(14-17)18-4-2-6-22(15-18)30-21-10-8-19(9-11-21)27-13-3-5-20(27)16-25(28)29/h2,4,6-12,14-15,20H,3,5,13,16H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 405.47 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).