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

C25H30ClF2NO4 — CID 46701893

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)ccc1CCC(=O)O
InChIInChI=1S/C25H30ClF2NO4/c1-16(22-13-19(27)7-5-18(22)6-9-25(31)32)33-15-21(30)14-29-10-2-3-20(29)11-17-4-8-23(26)24(28)12-17/h4-5,7-8,12-13,16,20-21,30H,2-3,6,9-11,14-15H2,1H3,(H,31,32)/t16-,20+,21-/m1/s1
InChIKeyGIVPYWZLYQDKBJ-TYCQWZJGSA-N
MW481.97 g/mol
LogP4.78
Rot. Bonds11

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid (PubChem CID 46701893) has the molecular formula C25H30ClF2NO4 and a molecular weight of 481.97 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
PubChem CID46701893
Molecular FormulaC25H30ClF2NO4
Molecular Weight481.97 g/mol
Exact Mass481.18
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)ccc1CCC(=O)O
InChIInChI=1S/C25H30ClF2NO4/c1-16(22-13-19(27)7-5-18(22)6-9-25(31)32)33-15-21(30)14-29-10-2-3-20(29)11-17-4-8-23(26)24(28)12-17/h4-5,7-8,12-13,16,20-21,30H,2-3,6,9-11,14-15H2,1H3,(H,31,32)/t16-,20+,21-/m1/s1
InChIKeyGIVPYWZLYQDKBJ-TYCQWZJGSA-N
XLogP4.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid (CID 46701893) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid is C[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid?
The InChIKey is GIVPYWZLYQDKBJ-TYCQWZJGSA-N. The full InChI is InChI=1S/C25H30ClF2NO4/c1-16(22-13-19(27)7-5-18(22)6-9-25(31)32)33-15-21(30)14-29-10-2-3-20(29)11-17-4-8-23(26)24(28)12-17/h4-5,7-8,12-13,16,20-21,30H,2-3,6,9-11,14-15H2,1H3,(H,31,32)/t16-,20+,21-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid has a molecular weight of 481.97 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 46701893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).