2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C30H32FNO5S — CID 139338995

IUPAC2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C30H32FNO5S/c1-30(2,28(33)34)37-25-12-11-21(27(31)17-25)16-23-19-32(29(35)36-24-7-5-4-6-8-24)18-22(23)15-20-9-13-26(38-3)14-10-20/h4-14,17,22-23H,15-16,18-19H2,1-3H3,(H,33,34)/t22-,23-/m0/s1
InChIKeyOQRJVFQMZYIPKP-GOTSBHOMSA-N
MW537.65 g/mol
LogP6.32
Rot. Bonds9

About 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338995) has the molecular formula C30H32FNO5S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID139338995
Molecular FormulaC30H32FNO5S
Molecular Weight537.65 g/mol
Exact Mass537.20
IUPAC Name2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C30H32FNO5S/c1-30(2,28(33)34)37-25-12-11-21(27(31)17-25)16-23-19-32(29(35)36-24-7-5-4-6-8-24)18-22(23)15-20-9-13-26(38-3)14-10-20/h4-14,17,22-23H,15-16,18-19H2,1-3H3,(H,33,34)/t22-,23-/m0/s1
InChIKeyOQRJVFQMZYIPKP-GOTSBHOMSA-N
XLogP6.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 139338995) is 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OQRJVFQMZYIPKP-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H32FNO5S/c1-30(2,28(33)34)37-25-12-11-21(27(31)17-25)16-23-19-32(29(35)36-24-7-5-4-6-8-24)18-22(23)15-20-9-13-26(38-3)14-10-20/h4-14,17,22-23H,15-16,18-19H2,1-3H3,(H,33,34)/t22-,23-/m0/s1.
What are the key properties of 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 537.65 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).