methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

C19H23NO8 — CID 15441546

IUPACmethyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(c2ccc(OC)cc2)C1C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H23NO8/c1-11(21)27-10-15(28-12(2)22)9-16-17(19(24)26-4)18(23)20(16)13-5-7-14(25-3)8-6-13/h5-8,15-17H,9-10H2,1-4H3/t15-,16?,17?/m0/s1
InChIKeyHVISAZUBCZSCHJ-GTPINHCMSA-N
MW393.39 g/mol
LogP1.08
Rot. Bonds8

About methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (PubChem CID 15441546) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
PubChem CID15441546
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(c2ccc(OC)cc2)C1C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H23NO8/c1-11(21)27-10-15(28-12(2)22)9-16-17(19(24)26-4)18(23)20(16)13-5-7-14(25-3)8-6-13/h5-8,15-17H,9-10H2,1-4H3/t15-,16?,17?/m0/s1
InChIKeyHVISAZUBCZSCHJ-GTPINHCMSA-N
XLogP1.08
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
CID 175890253
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (CID 15441546) is methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is COC(=O)C1C(=O)N(c2ccc(OC)cc2)C1C[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
The InChIKey is HVISAZUBCZSCHJ-GTPINHCMSA-N. The full InChI is InChI=1S/C19H23NO8/c1-11(21)27-10-15(28-12(2)22)9-16-17(19(24)26-4)18(23)20(16)13-5-7-14(25-3)8-6-13/h5-8,15-17H,9-10H2,1-4H3/t15-,16?,17?/m0/s1.
What are the key properties of methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?
methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2,3-diacetyloxypropyl]-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 15441546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).