methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate

C15H18FNO7S — CID 99875236

IUPACmethyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H](Oc2ccccc2F)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H18FNO7S/c1-22-14(18)9-25(20,21)17-8-10(7-12(17)15(19)23-2)24-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyDHPNWOLNHVEZGD-CMPLNLGQSA-N
MW375.37 g/mol
LogP0.32
Rot. Bonds6

About methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate

methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 99875236) has the molecular formula C15H18FNO7S and a molecular weight of 375.37 g/mol. Its IUPAC name is methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID99875236
Molecular FormulaC15H18FNO7S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Namemethyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)CS(=O)(=O)N1C[C@@H](Oc2ccccc2F)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H18FNO7S/c1-22-14(18)9-25(20,21)17-8-10(7-12(17)15(19)23-2)24-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyDHPNWOLNHVEZGD-CMPLNLGQSA-N
XLogP0.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate (CID 99875236) is methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)CS(=O)(=O)N1C[C@@H](Oc2ccccc2F)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DHPNWOLNHVEZGD-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H18FNO7S/c1-22-14(18)9-25(20,21)17-8-10(7-12(17)15(19)23-2)24-13-6-4-3-5-11(13)16/h3-6,10,12H,7-9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(2-fluorophenoxy)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99875236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).