methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate

C21H22FNO5S — CID 177365332

IUPACmethyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3O)c2)C=C[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C21H22FNO5S/c1-28-20(25)21(10-9-15(13-21)23-29(2,26)27)12-14-7-8-18(22)17(11-14)16-5-3-4-6-19(16)24/h3-11,15,23-24H,12-13H2,1-2H3/t15-,21+/m0/s1
InChIKeyNEVLIAZSZWUXBY-YCRPNKLZSA-N
MW419.47 g/mol
LogP2.78
Rot. Bonds6

About methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate

methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate (PubChem CID 177365332) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate
PubChem CID177365332
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Namemethyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3O)c2)C=C[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C21H22FNO5S/c1-28-20(25)21(10-9-15(13-21)23-29(2,26)27)12-14-7-8-18(22)17(11-14)16-5-3-4-6-19(16)24/h3-11,15,23-24H,12-13H2,1-2H3/t15-,21+/m0/s1
InChIKeyNEVLIAZSZWUXBY-YCRPNKLZSA-N
XLogP2.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate (CID 177365332) is methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3O)c2)C=C[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate?
The InChIKey is NEVLIAZSZWUXBY-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-28-20(25)21(10-9-15(13-21)23-29(2,26)27)12-14-7-8-18(22)17(11-14)16-5-3-4-6-19(16)24/h3-11,15,23-24H,12-13H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate?
methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 177365332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).