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

C28H33NO5 — CID 135068034

IUPACmethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)C2CCCCC2)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO5/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/h5-6,9-12,15-19,21,24-25H,4,7-8,13-14H2,1-3H3/t19?,24-,25+/m0/s1
InChIKeyQWDFPMFQWHGCCC-FQHCJVPLSA-N
MW463.57 g/mol
LogP4.46
Rot. Bonds7

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

methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate (PubChem CID 135068034) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
PubChem CID135068034
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)C2CCCCC2)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO5/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/h5-6,9-12,15-19,21,24-25H,4,7-8,13-14H2,1-3H3/t19?,24-,25+/m0/s1
InChIKeyQWDFPMFQWHGCCC-FQHCJVPLSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.46
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

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate
CID 11584728
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
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135068028
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068297
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
CID 135068298
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
CID 135068299
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068304
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068316

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate (CID 135068034) is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-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 (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate?
The InChIKey is QWDFPMFQWHGCCC-FQHCJVPLSA-N. The full InChI is InChI=1S/C28H33NO5/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/h5-6,9-12,15-19,21,24-25H,4,7-8,13-14H2,1-3H3/t19?,24-,25+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 135068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).