2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H34FNO6S — CID 139339040

IUPAC2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(O)C2CN(C(=O)Oc3ccc(F)cc3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H34FNO6S/c1-18-14-21(15-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-10-8-22(32)9-11-23)17-26(25)27(34)20-6-12-24(40-5)13-7-20/h6-15,25-27,34H,16-17H2,1-5H3,(H,35,36)
InChIKeyWRBGZFKYMHNELP-UHFFFAOYSA-N
MW567.68 g/mol
LogP6.35
Rot. Bonds8

About 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339040) has the molecular formula C31H34FNO6S and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139339040
Molecular FormulaC31H34FNO6S
Molecular Weight567.68 g/mol
Exact Mass567.21
IUPAC Name2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(O)C2CN(C(=O)Oc3ccc(F)cc3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H34FNO6S/c1-18-14-21(15-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-10-8-22(32)9-11-23)17-26(25)27(34)20-6-12-24(40-5)13-7-20/h6-15,25-27,34H,16-17H2,1-5H3,(H,35,36)
InChIKeyWRBGZFKYMHNELP-UHFFFAOYSA-N
XLogP6.35
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339040) is 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(O)C2CN(C(=O)Oc3ccc(F)cc3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is WRBGZFKYMHNELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO6S/c1-18-14-21(15-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-10-8-22(32)9-11-23)17-26(25)27(34)20-6-12-24(40-5)13-7-20/h6-15,25-27,34H,16-17H2,1-5H3,(H,35,36).
What are the key properties of 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 567.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).