methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate

C28H27NO5 — CID 135068028

IUPACmethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(C)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-19(21-13-7-4-8-14-21)29-25(24(26(29)31)27(32)33-3)28(34-20(2)30,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25H,1-3H3/t19?,24-,25+/m1/s1
InChIKeyCAVBIUXZCUBMQA-CFAJLAAASA-N
MW457.53 g/mol
LogP4.25
Rot. Bonds7

About methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate (PubChem CID 135068028) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
PubChem CID135068028
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(C)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-19(21-13-7-4-8-14-21)29-25(24(26(29)31)27(32)33-3)28(34-20(2)30,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25H,1-3H3/t19?,24-,25+/m1/s1
InChIKeyCAVBIUXZCUBMQA-CFAJLAAASA-N
XLogP4.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid 1-benzoyl-3-benzyl-4-oxo-azetidin-2-ylmethyl ester
CID 10787095
(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-methyloxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134383662
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
(4R)-1-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-3,3-dimethyl-4-phenylazetidin-2-one
CID 11257647
tert-butyl (2S)-2-[(3R,4S)-2-oxo-4-phenyl-3-phenylmethoxyazetidin-1-yl]propanoate
CID 13433758
(3R,4S)-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
CID 15094653
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 101032646
(3R,4S)-3-methoxy-1-methyl-3,4-diphenylazetidin-2-one
CID 101669085
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135067818
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068034
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068297

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate (CID 135068028) is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N(C(C)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate?
The InChIKey is CAVBIUXZCUBMQA-CFAJLAAASA-N. The full InChI is InChI=1S/C28H27NO5/c1-19(21-13-7-4-8-14-21)29-25(24(26(29)31)27(32)33-3)28(34-20(2)30,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24-25H,1-3H3/t19?,24-,25+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate?
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate is sourced from PubChem (CID 135068028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).