methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate

C22H24FNO6S — CID 99875051

IUPACmethyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H24FNO6S/c1-29-22(26)19-13-16(30-20-6-4-3-5-18(20)23)14-24(19)21(25)12-9-15-7-10-17(11-8-15)31(2,27)28/h3-8,10-11,16,19H,9,12-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyBEJVFQBPWXVWCR-APWZRJJASA-N
MW449.50 g/mol
LogP2.38
Rot. Bonds7

About methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 99875051) has the molecular formula C22H24FNO6S and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID99875051
Molecular FormulaC22H24FNO6S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H24FNO6S/c1-29-22(26)19-13-16(30-20-6-4-3-5-18(20)23)14-24(19)21(25)12-9-15-7-10-17(11-8-15)31(2,27)28/h3-8,10-11,16,19H,9,12-14H2,1-2H3/t16-,19+/m1/s1
InChIKeyBEJVFQBPWXVWCR-APWZRJJASA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 99875036
methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 129409990
methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875107
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
CID 90620425
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90616822
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 99875051) is methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BEJVFQBPWXVWCR-APWZRJJASA-N. The full InChI is InChI=1S/C22H24FNO6S/c1-29-22(26)19-13-16(30-20-6-4-3-5-18(20)23)14-24(19)21(25)12-9-15-7-10-17(11-8-15)31(2,27)28/h3-8,10-11,16,19H,9,12-14H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).