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

C24H25NO7 — CID 135068303

IUPACmethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)C(C)N1C(=O)[C@@H](C(=O)OC)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25NO7/c1-15(22(28)30-3)25-20(19(21(25)27)23(29)31-4)24(32-16(2)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,19-20H,1-4H3/t15?,19-,20+/m0/s1
InChIKeySXHLGCSEXUVJDH-RMSVRTADSA-N
MW439.46 g/mol
LogP2.05
Rot. Bonds7

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

methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate (PubChem CID 135068303) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
PubChem CID135068303
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)C(C)N1C(=O)[C@@H](C(=O)OC)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25NO7/c1-15(22(28)30-3)25-20(19(21(25)27)23(29)31-4)24(32-16(2)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,19-20H,1-4H3/t15?,19-,20+/m0/s1
InChIKeySXHLGCSEXUVJDH-RMSVRTADSA-N
XLogP2.05
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.05
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 (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(2S)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]-4-oxoazetidine-3-carboxylate
CID 101032644
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
2-phenylpropan-2-yl 2-acetyloxy-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097419
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
methyl 3-methyl-2-phenyl-2-silylbutanoate
CID 174683838
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
methyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
CID 24865488
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
methyl (2S,3S)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 70323121
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate (CID 135068303) is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate is COC(=O)C(C)N1C(=O)[C@@H](C(=O)OC)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The InChIKey is SXHLGCSEXUVJDH-RMSVRTADSA-N. The full InChI is InChI=1S/C24H25NO7/c1-15(22(28)30-3)25-20(19(21(25)27)23(29)31-4)24(32-16(2)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,19-20H,1-4H3/t15?,19-,20+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 135068303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).