methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

C20H31NO5Si — CID 57297996

IUPACmethyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
SMILESCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H31NO5Si/c1-12(2)27(13(3)4,14(5)6)26-18-17(15-8-10-16(22)11-9-15)21(19(18)23)20(24)25-7/h8-14,17-18,22H,1-7H3/t17-,18+/m0/s1
InChIKeyOTPSSSYQPLGWRA-ZWKOTPCHSA-N
MW393.56 g/mol
LogP4.60
Rot. Bonds6

About methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (PubChem CID 57297996) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
PubChem CID57297996
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Namemethyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
SMILESCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H31NO5Si/c1-12(2)27(13(3)4,14(5)6)26-18-17(15-8-10-16(22)11-9-15)21(19(18)23)20(24)25-7/h8-14,17-18,22H,1-7H3/t17-,18+/m0/s1
InChIKeyOTPSSSYQPLGWRA-ZWKOTPCHSA-N
XLogP4.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-5-oxo-3-pyrroline
CID 20107680
Methyl 2-[2-(4-hydroxyphenyl)-4-oxo-3-propan-2-ylazetidin-1-yl]acetate
CID 11448797
4-(4'-Hydroxyphenyl)-3-methyl-1-carbomethoxymethyl-azetidine-2-one
CID 102301429
4-Acetyl-3-hydroxy-5-(4-hydroxyphenyl)-1-[(oxolan-2-yl)methyl]-1,5-dihydro-2H-pyrrol-2-one
CID 2881297
methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 3144824
4-Acetyl-3-hydroxy-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3151222
3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 3157547
3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-hydroxypropyl)-2H-pyrrol-5-one
CID 4075076
Methyl 2-oxo-4-phenyl-3-triethylsilyloxyazetidine-1-carboxylate
CID 19797827
Ethyl 2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
CID 21840535
Ethyl 2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
CID 21840545
1-Benzoyl-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one
CID 22034419

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (CID 57297996) is methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is COC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The InChIKey is OTPSSSYQPLGWRA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-12(2)27(13(3)4,14(5)6)26-18-17(15-8-10-16(22)11-9-15)21(19(18)23)20(24)25-7/h8-14,17-18,22H,1-7H3/t17-,18+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate has a molecular weight of 393.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(4-hydroxyphenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is sourced from PubChem (CID 57297996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).