2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C23H23FN2O4 — CID 124953090

About 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 124953090) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• PubChem CID: 124953090
• Molecular Formula: C23H23FN2O4
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.16
• IUPAC Name: 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1
• InChI: InChI=1S/C23H23FN2O4/c24-18-9-7-16(8-10-18)12-19-13-25-23(30-19)20-5-3-11-26(20)14-17-4-1-2-6-21(17)29-15-22(27)28/h1-2,4,6-10,13,20H,3,5,11-12,14-15H2,(H,27,28)/t20-/m0/s1
• InChIKey: DTCMGDNNAXZJJI-FQEVSTJZSA-N
• XLogP: 4.20
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 124953090) is 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1.

What is the InChIKey of 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The InChIKey is DTCMGDNNAXZJJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-18-9-7-16(8-10-18)12-19-13-25-23(30-19)20-5-3-11-26(20)14-17-4-1-2-6-21(17)29-15-22(27)28/h1-2,4,6-10,13,20H,3,5,11-12,14-15H2,(H,27,28)/t20-/m0/s1.

What are the key properties of 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124953090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).