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

C21H22FNO6S — CID 99875040

IUPACmethyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FNO6S/c1-28-21(25)18-13-15(29-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-30(26,27)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m1/s1
InChIKeyORFNAFZXWNTYBI-CRAIPNDOSA-N
MW435.47 g/mol
LogP2.21
Rot. Bonds7

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

methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 99875040) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID99875040
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Namemethyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22FNO6S/c1-28-21(25)18-13-15(29-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-30(26,27)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m1/s1
InChIKeyORFNAFZXWNTYBI-CRAIPNDOSA-N
XLogP2.21
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
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 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874962
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 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 (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99875204

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 99875040) is methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is ORFNAFZXWNTYBI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-28-21(25)18-13-15(29-19-10-6-5-9-17(19)22)14-23(18)20(24)11-12-30(26,27)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).