[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate

C19H22F3NO7S — CID 11705378

IUPAC[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]23C(=O)O[C@H]3C(C)C)cc1
InChIInChI=1S/C19H22F3NO7S/c1-10(2)14-18(17(25)29-14)15(30-31(26,27)19(20,21)22)11(3)16(24)23(18)9-12-5-7-13(28-4)8-6-12/h5-8,10-11,14-15H,9H2,1-4H3/t11-,14+,15-,18-/m1/s1
InChIKeyYFOBBCZBADVWKG-DQADVMEASA-N
MW465.45 g/mol
LogP2.23
Rot. Bonds6

About [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate

[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate (PubChem CID 11705378) has the molecular formula C19H22F3NO7S and a molecular weight of 465.45 g/mol. Its IUPAC name is [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
PubChem CID11705378
Molecular FormulaC19H22F3NO7S
Molecular Weight465.45 g/mol
Exact Mass465.11
IUPAC Name[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]23C(=O)O[C@H]3C(C)C)cc1
InChIInChI=1S/C19H22F3NO7S/c1-10(2)14-18(17(25)29-14)15(30-31(26,27)19(20,21)22)11(3)16(24)23(18)9-12-5-7-13(28-4)8-6-12/h5-8,10-11,14-15H,9H2,1-4H3/t11-,14+,15-,18-/m1/s1
InChIKeyYFOBBCZBADVWKG-DQADVMEASA-N
XLogP2.23
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 175098500
methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11013989
(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11508533
dimethyl (4R)-4-(2-acetyloxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate
CID 25053736
methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 56648710
Dimethyl 1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxopyrrolidine-2,2-dicarboxylate
CID 101838307
Prop-2-enyl 1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 101867190
ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate
CID 102360723
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 134880764
methyl (2R,3S,4R)-2-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 134940402
Methyl 3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011559
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate (CID 11705378) is [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate is COc1ccc(CN2C(=O)[C@H](C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@]23C(=O)O[C@H]3C(C)C)cc1.
What is the InChIKey of [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate?
The InChIKey is YFOBBCZBADVWKG-DQADVMEASA-N. The full InChI is InChI=1S/C19H22F3NO7S/c1-10(2)14-18(17(25)29-14)15(30-31(26,27)19(20,21)22)11(3)16(24)23(18)9-12-5-7-13(28-4)8-6-12/h5-8,10-11,14-15H,9H2,1-4H3/t11-,14+,15-,18-/m1/s1.
What are the key properties of [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate?
[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate has a molecular weight of 465.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11705378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).