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

C31H34FNO5S — CID 139338994

IUPAC2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C31H34FNO5S/c1-31(2,29(34)35)38-26-14-13-22(28(32)18-26)11-12-23-19-33(30(36)37-25-7-5-4-6-8-25)20-24(23)17-21-9-15-27(39-3)16-10-21/h4-10,13-16,18,23-24H,11-12,17,19-20H2,1-3H3,(H,34,35)/t23-,24-/m1/s1
InChIKeyCFKDRABYNPFJCV-DNQXCXABSA-N
MW551.68 g/mol
LogP6.71
Rot. Bonds10

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

2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338994) has the molecular formula C31H34FNO5S and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID139338994
Molecular FormulaC31H34FNO5S
Molecular Weight551.68 g/mol
Exact Mass551.21
IUPAC Name2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C31H34FNO5S/c1-31(2,29(34)35)38-26-14-13-22(28(32)18-26)11-12-23-19-33(30(36)37-25-7-5-4-6-8-25)20-24(23)17-21-9-15-27(39-3)16-10-21/h4-10,13-16,18,23-24H,11-12,17,19-20H2,1-3H3,(H,34,35)/t23-,24-/m1/s1
InChIKeyCFKDRABYNPFJCV-DNQXCXABSA-N
XLogP6.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.71
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-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 139338994) is 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CFKDRABYNPFJCV-DNQXCXABSA-N. The full InChI is InChI=1S/C31H34FNO5S/c1-31(2,29(34)35)38-26-14-13-22(28(32)18-26)11-12-23-19-33(30(36)37-25-7-5-4-6-8-25)20-24(23)17-21-9-15-27(39-3)16-10-21/h4-10,13-16,18,23-24H,11-12,17,19-20H2,1-3H3,(H,34,35)/t23-,24-/m1/s1.
What are the key properties of 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 551.68 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).