methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate

C23H26FNO4S — CID 99875036

IUPACmethyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C23H26FNO4S/c1-15(2)30-18-10-8-16(9-11-18)12-22(26)25-14-17(13-20(25)23(27)28-3)29-21-7-5-4-6-19(21)24/h4-11,15,17,20H,12-14H2,1-3H3/t17-,20-/m0/s1
InChIKeyNSSLFROMPRLTOH-PXNSSMCTSA-N
MW431.53 g/mol
LogP4.09
Rot. Bonds7

About methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 99875036) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID99875036
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C23H26FNO4S/c1-15(2)30-18-10-8-16(9-11-18)12-22(26)25-14-17(13-20(25)23(27)28-3)29-21-7-5-4-6-19(21)24/h4-11,15,17,20H,12-14H2,1-3H3/t17-,20-/m0/s1
InChIKeyNSSLFROMPRLTOH-PXNSSMCTSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate (CID 99875036) is methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)Cc1ccc(SC(C)C)cc1.
What is the InChIKey of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is NSSLFROMPRLTOH-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-15(2)30-18-10-8-16(9-11-18)12-22(26)25-14-17(13-20(25)23(27)28-3)29-21-7-5-4-6-19(21)24/h4-11,15,17,20H,12-14H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).