2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H31ClFNO6S — CID 139339192

IUPAC2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3F)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H31ClFNO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-26-11-8-21(32)14-25(26)33)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyLEAHEHBKOLPBEH-BJKOFHAPSA-N
MW600.11 g/mol
LogP7.16
Rot. Bonds8

About 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339192) has the molecular formula C31H31ClFNO6S and a molecular weight of 600.11 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139339192
Molecular FormulaC31H31ClFNO6S
Molecular Weight600.11 g/mol
Exact Mass599.15
IUPAC Name2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3F)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H31ClFNO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-26-11-8-21(32)14-25(26)33)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyLEAHEHBKOLPBEH-BJKOFHAPSA-N
XLogP7.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.11
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339192) is 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3F)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is LEAHEHBKOLPBEH-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H31ClFNO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-26-11-8-21(32)14-25(26)33)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23-,24+/m0/s1.
What are the key properties of 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 600.11 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).