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

C24H25NO7 — CID 135068304

IUPACmethyl (2S,3R)-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+/m1/s1
InChIKeySXHLGCSEXUVJDH-ONDDXQNRSA-N
MW439.46 g/mol
LogP2.05
Rot. Bonds7

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

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate (PubChem CID 135068304) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
PubChem CID135068304
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namemethyl (2S,3R)-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+/m1/s1
InChIKeySXHLGCSEXUVJDH-ONDDXQNRSA-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'}

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

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Launch Full Analysis

Related Compounds

O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
[(S)-1-((2S,3S)-2-tert-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395047
O1-benzyl O2-tert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009563
benzyl (2R,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 134924045
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
benzyl (2S,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 12164884
benzyl (2S,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 12164885
benzyl (2R,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 12164886
tert-butyl (2S)-2-[(3R,4S)-2-oxo-4-phenyl-3-phenylmethoxyazetidin-1-yl]propanoate
CID 13433758
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
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135067818

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate (CID 135068304) is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-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 (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
The InChIKey is SXHLGCSEXUVJDH-ONDDXQNRSA-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+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate?
methyl (2S,3R)-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 (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 135068304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).