methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate

C23H28FNO3S — CID 58697178

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(OC[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO3S/c1-25-14-21(29-3)12-19(25)15-28-20-11-8-17(22(13-20)23(26)27-2)7-4-16-5-9-18(24)10-6-16/h5-6,8-11,13,19,21H,4,7,12,14-15H2,1-3H3/t19-,21-/m0/s1
InChIKeyHVVQFELVGMVPTD-FPOVZHCZSA-N
MW417.55 g/mol
LogP4.21
Rot. Bonds8

About methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate

methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate (PubChem CID 58697178) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate
PubChem CID58697178
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(OC[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO3S/c1-25-14-21(29-3)12-19(25)15-28-20-11-8-17(22(13-20)23(26)27-2)7-4-16-5-9-18(24)10-6-16/h5-6,8-11,13,19,21H,4,7,12,14-15H2,1-3H3/t19-,21-/m0/s1
InChIKeyHVVQFELVGMVPTD-FPOVZHCZSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate (CID 58697178) is methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1cc(OC[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is HVVQFELVGMVPTD-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-25-14-21(29-3)12-19(25)15-28-20-11-8-17(22(13-20)23(26)27-2)7-4-16-5-9-18(24)10-6-16/h5-6,8-11,13,19,21H,4,7,12,14-15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate?
methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 417.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 58697178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).