(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one

C26H25NO3 — CID 10862258

IUPAC(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1[C@@H](C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H25NO3/c1-19(28)23-24(27(25(23)29)18-20-12-6-3-7-13-20)26(30-2,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18H2,1-2H3/t23-,24-/m1/s1
InChIKeyXFXBMSDOSIXVTI-DNQXCXABSA-N
MW399.49 g/mol
LogP4.19
Rot. Bonds7

About (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one

(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one (PubChem CID 10862258) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
PubChem CID10862258
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1[C@@H](C(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H25NO3/c1-19(28)23-24(27(25(23)29)18-20-12-6-3-7-13-20)26(30-2,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18H2,1-2H3/t23-,24-/m1/s1
InChIKeyXFXBMSDOSIXVTI-DNQXCXABSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(2S)-1-[(2S,4S,6S)-2,4-dimethyl-6-phenylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 139089491
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10906067
(4S)-5,5-diphenyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10927791
(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932581
1-(2-(Benzyloxy)-1-phenylethyl)-4-(tert-butoxymethyl)-3,3-dimethyl-2-azetidinone
CID 494852
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
(3S,4R)-3-ethenyl-1-[(1S)-2-methoxy-1-phenylethyl]-4-phenylazetidin-2-one
CID 11324265
(3R,4S)-3-azido-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenylazetidin-2-one
CID 13228791
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one (CID 10862258) is (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one is COC(c1ccccc1)(c1ccccc1)[C@H]1[C@@H](C(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one?
The InChIKey is XFXBMSDOSIXVTI-DNQXCXABSA-N. The full InChI is InChI=1S/C26H25NO3/c1-19(28)23-24(27(25(23)29)18-20-12-6-3-7-13-20)26(30-2,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24H,18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one?
(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one is sourced from PubChem (CID 10862258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).