methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate

C27H31NO7 — CID 101032644

IUPACmethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)C(C)(C)C)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO7/c1-17(29)35-27(18-13-9-7-10-14-18,19-15-11-8-12-16-19)21-20(24(31)33-5)23(30)28(21)22(25(32)34-6)26(2,3)4/h7-16,20-22H,1-6H3/t20-,21+,22-/m1/s1
InChIKeyRUKANVNPTDGPKH-BHIFYINESA-N
MW481.55 g/mol
LogP3.08
Rot. Bonds7

About methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate (PubChem CID 101032644) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate
PubChem CID101032644
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)C(C)(C)C)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO7/c1-17(29)35-27(18-13-9-7-10-14-18,19-15-11-8-12-16-19)21-20(24(31)33-5)23(30)28(21)22(25(32)34-6)26(2,3)4/h7-16,20-22H,1-6H3/t20-,21+,22-/m1/s1
InChIKeyRUKANVNPTDGPKH-BHIFYINESA-N
XLogP3.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
methyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
CID 24865488
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
N-methoxy-2-methyl-2-phenylpropanamide
CID 60717949
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097419

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate (CID 101032644) is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)C(C)(C)C)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate?
The InChIKey is RUKANVNPTDGPKH-BHIFYINESA-N. The full InChI is InChI=1S/C27H31NO7/c1-17(29)35-27(18-13-9-7-10-14-18,19-15-11-8-12-16-19)21-20(24(31)33-5)23(30)28(21)22(25(32)34-6)26(2,3)4/h7-16,20-22H,1-6H3/t20-,21+,22-/m1/s1.
What are the key properties of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate?
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 101032644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).