methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate

C32H29NO4 — CID 46932676

IUPACmethyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-31(35)29-28(23-37-22-24-14-6-2-7-15-24)33(30(29)34)32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28-29H,22-23H2,1H3/t28-,29-/m1/s1
InChIKeyRXMORJVEKLCVTR-FQLXRVMXSA-N
MW491.59 g/mol
LogP5.20
Rot. Bonds9

About methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate

methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate (PubChem CID 46932676) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
PubChem CID46932676
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Namemethyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C32H29NO4/c1-36-31(35)29-28(23-37-22-24-14-6-2-7-15-24)33(30(29)34)32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28-29H,22-23H2,1H3/t28-,29-/m1/s1
InChIKeyRXMORJVEKLCVTR-FQLXRVMXSA-N
XLogP5.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932581
[(2R)-2-[(2R,3S)-4-oxo-1-[(1R)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
CID 390825
2-(Benzyloxy)-2-(3-(benzyloxy)-4-oxo-1-(1-phenylethyl)-2-azetidinyl)ethyl (benzyloxy)acetate
CID 496415
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 101032646
benzyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
CID 134983760
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 (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068034
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate (CID 46932676) is methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate?
The InChIKey is RXMORJVEKLCVTR-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H29NO4/c1-36-31(35)29-28(23-37-22-24-14-6-2-7-15-24)33(30(29)34)32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28-29H,22-23H2,1H3/t28-,29-/m1/s1.
What are the key properties of methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate?
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate is sourced from PubChem (CID 46932676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).