1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate

C18H25NO5S — CID 54062989

IUPAC1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C18H25NO5S/c1-6-7-15(24-25(5,21)22)17-16(12(2)3)18(20)19(17)13-8-10-14(23-4)11-9-13/h6,8-12,15-17H,1,7H2,2-5H3/t15?,16-,17+/m0/s1
InChIKeyMBASGQPZSLZORE-LRUHZDSUSA-N
MW367.47 g/mol
LogP2.60
Rot. Bonds8

About 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate

1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate (PubChem CID 54062989) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate.

Molecular Properties

Compound Name1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate
PubChem CID54062989
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C18H25NO5S/c1-6-7-15(24-25(5,21)22)17-16(12(2)3)18(20)19(17)13-8-10-14(23-4)11-9-13/h6,8-12,15-17H,1,7H2,2-5H3/t15?,16-,17+/m0/s1
InChIKeyMBASGQPZSLZORE-LRUHZDSUSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3S,4S)-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 10736177
1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
CID 10891123
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
4-ethenyl-1-(4-methoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 68943315
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
(3S,4S)-3-ethenyl-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 10782603
(3S,4S)-3-ethenyl-4-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10758748
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
CID 102308783
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate?
The IUPAC name of 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate (CID 54062989) is 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate.
What is the SMILES notation for 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate?
The canonical SMILES for 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate is C=CCC(OS(C)(=O)=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate?
The InChIKey is MBASGQPZSLZORE-LRUHZDSUSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-6-7-15(24-25(5,21)22)17-16(12(2)3)18(20)19(17)13-8-10-14(23-4)11-9-13/h6,8-12,15-17H,1,7H2,2-5H3/t15?,16-,17+/m0/s1.
What are the key properties of 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate?
1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate has a molecular weight of 367.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate is sourced from PubChem (CID 54062989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).