methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate

C25H29NO6Se — CID 11734045

IUPACmethyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate
SMILESCOC(=O)C(CN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1)[Se]c1ccccc1
InChIInChI=1S/C25H29NO6Se/c1-25(2)31-16-19(32-25)21-22(30-15-17-10-6-4-7-11-17)23(27)26(21)14-20(24(28)29-3)33-18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20?,21+,22-/m1/s1
InChIKeyZANWOMFVYYPMOA-JGVPYUGNSA-N
MW518.47 g/mol
LogP1.93
Rot. Bonds9

About methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate

methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate (PubChem CID 11734045) has the molecular formula C25H29NO6Se and a molecular weight of 518.47 g/mol. Its IUPAC name is methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate
PubChem CID11734045
Molecular FormulaC25H29NO6Se
Molecular Weight518.47 g/mol
Exact Mass519.12
IUPAC Namemethyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate
SMILESCOC(=O)C(CN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1)[Se]c1ccccc1
InChIInChI=1S/C25H29NO6Se/c1-25(2)31-16-19(32-25)21-22(30-15-17-10-6-4-7-11-17)23(27)26(21)14-20(24(28)29-3)33-18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20?,21+,22-/m1/s1
InChIKeyZANWOMFVYYPMOA-JGVPYUGNSA-N
XLogP1.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
[(2R)-2-[(2R,3S)-4-oxo-1-[(1R)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
CID 390825
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834540
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
2-(Benzyloxy)-2-(3-(benzyloxy)-4-oxo-1-(1-phenylethyl)-2-azetidinyl)ethyl (benzyloxy)acetate
CID 496415
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 134830504
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429
dibenzyl (2S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15136311

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate?
The IUPAC name of methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate (CID 11734045) is methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate is COC(=O)C(CN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1)[Se]c1ccccc1.
What is the InChIKey of methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate?
The InChIKey is ZANWOMFVYYPMOA-JGVPYUGNSA-N. The full InChI is InChI=1S/C25H29NO6Se/c1-25(2)31-16-19(32-25)21-22(30-15-17-10-6-4-7-11-17)23(27)26(21)14-20(24(28)29-3)33-18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3/t19-,20?,21+,22-/m1/s1.
What are the key properties of methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate?
methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate has a molecular weight of 518.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-2-phenylselanylpropanoate is sourced from PubChem (CID 11734045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).