methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate

C16H16FNO5S2 — CID 99875204

IUPACmethyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16FNO5S2/c1-22-16(19)13-9-11(23-14-6-3-2-5-12(14)17)10-18(13)25(20,21)15-7-4-8-24-15/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyLLMVFNYIBFNXPC-WCQYABFASA-N
MW385.44 g/mol
LogP2.27
Rot. Bonds5

About methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate

methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 99875204) has the molecular formula C16H16FNO5S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID99875204
Molecular FormulaC16H16FNO5S2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16FNO5S2/c1-22-16(19)13-9-11(23-14-6-3-2-5-12(14)17)10-18(13)25(20,21)15-7-4-8-24-15/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyLLMVFNYIBFNXPC-WCQYABFASA-N
XLogP2.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4S)-1-benzylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 129409990
methyl 1-(4-acetamidophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620428
methyl (2R,4R)-1-(2-cyanophenyl)sulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875234
methyl 4-(2-fluorophenoxy)-1-(3-phenylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 90620484
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
CID 90620425
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 90620477
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 90620467
methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 121143025
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
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate (CID 99875204) is methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1cccs1.
What is the InChIKey of methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is LLMVFNYIBFNXPC-WCQYABFASA-N. The full InChI is InChI=1S/C16H16FNO5S2/c1-22-16(19)13-9-11(23-14-6-3-2-5-12(14)17)10-18(13)25(20,21)15-7-4-8-24-15/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate?
methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99875204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).