benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate

C26H33NO9 — CID 11145560

IUPACbenzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCO[C@@H]1C(=O)N([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO9/c1-25(2)33-15-19(34-25)23-21(35-26(3,4)36-23)18(13-28)27-17(22(31-5)24(27)30)11-12-20(29)32-14-16-9-7-6-8-10-16/h6-13,17-19,21-23H,14-15H2,1-5H3/b12-11+/t17-,18+,19-,21-,22+,23-/m1/s1
InChIKeyAECSNUZOWZQYLE-WFOFJINUSA-N
MW503.55 g/mol
LogP1.75
Rot. Bonds9

About benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate

benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate (PubChem CID 11145560) has the molecular formula C26H33NO9 and a molecular weight of 503.55 g/mol. Its IUPAC name is benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
PubChem CID11145560
Molecular FormulaC26H33NO9
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Namebenzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCO[C@@H]1C(=O)N([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO9/c1-25(2)33-15-19(34-25)23-21(35-26(3,4)36-23)18(13-28)27-17(22(31-5)24(27)30)11-12-20(29)32-14-16-9-7-6-8-10-16/h6-13,17-19,21-23H,14-15H2,1-5H3/b12-11+/t17-,18+,19-,21-,22+,23-/m1/s1
InChIKeyAECSNUZOWZQYLE-WFOFJINUSA-N
XLogP1.75
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate with MolForge

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Related Compounds

(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485
tert-butyl (2S)-1-[(2R)-2-[(4S)-2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 59908486
Tert-butyl 1-[2-(2-methoxy-5-oxo-2-phenyl-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate
CID 72593531
1-(2-methoxy-2-phenyl-4-oxo-1,3-dioxolan-5-yl)-1-(2-(S)-tert-butoxycarbonylpyrrolidin-1-yl-carbonyl)pentane
CID 86585709
(3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10050235
methyl 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 10522721
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
(3S,4R)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one
CID 10862288
(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]acetaldehyde
CID 10874219

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate (CID 11145560) is benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate is CO[C@@H]1C(=O)N([C@@H](C=O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)[C@@H]1/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The InChIKey is AECSNUZOWZQYLE-WFOFJINUSA-N. The full InChI is InChI=1S/C26H33NO9/c1-25(2)33-15-19(34-25)23-21(35-26(3,4)36-23)18(13-28)27-17(22(31-5)24(27)30)11-12-20(29)32-14-16-9-7-6-8-10-16/h6-13,17-19,21-23H,14-15H2,1-5H3/b12-11+/t17-,18+,19-,21-,22+,23-/m1/s1.
What are the key properties of benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate has a molecular weight of 503.55 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[(2R,3S)-1-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 11145560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).