4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C30H34FNO4 — CID 46932190

About 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932190) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46932190
• Molecular Formula: C30H34FNO4
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.25
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(F)cc2)ccc1C(=O)O
• InChI: InChI=1S/C30H34FNO4/c1-20-16-23(11-14-27(20)30(34)35)29-8-4-3-7-28(29)21(2)36-19-26(33)18-32-15-5-6-25(32)17-22-9-12-24(31)13-10-22/h3-4,7-14,16,21,25-26,33H,5-6,15,17-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1
• InChIKey: ZBSXXQZKESOZPS-QGUKFAFCSA-N
• XLogP: 5.64
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932190) is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(F)cc2)ccc1C(=O)O.

What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The InChIKey is ZBSXXQZKESOZPS-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-20-16-23(11-14-27(20)30(34)35)29-8-4-3-7-28(29)21(2)36-19-26(33)18-32-15-5-6-25(32)17-22-9-12-24(31)13-10-22/h3-4,7-14,16,21,25-26,33H,5-6,15,17-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1.

What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 491.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).