methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C19H20FNO5S — CID 129409990

IUPACmethyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H20FNO5S/c1-25-19(22)17-11-15(26-18-10-6-5-9-16(18)20)12-21(17)27(23,24)13-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyCMAAWHOQKGMTEL-RDJZCZTQSA-N
MW393.44 g/mol
LogP2.35
Rot. Bonds6

About methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 129409990) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID129409990
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Namemethyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H20FNO5S/c1-25-19(22)17-11-15(26-18-10-6-5-9-16(18)20)12-21(17)27(23,24)13-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyCMAAWHOQKGMTEL-RDJZCZTQSA-N
XLogP2.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 90620467
methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99875204
methyl 4-(2-fluorophenoxy)-1-(3-phenylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 90620484
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875234
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
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
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 90620477
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 129409990) is methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is CMAAWHOQKGMTEL-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-25-19(22)17-11-15(26-18-10-6-5-9-16(18)20)12-21(17)27(23,24)13-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 129409990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).