[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

C24H27NO5 — CID 10549473

IUPAC[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H]1OC(C)(C)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H27NO5/c1-15-10-12-18(13-11-15)20-21(30-24(3,4)29-20)19-22(28-16(2)26)23(27)25(19)14-17-8-6-5-7-9-17/h5-13,19-22H,14H2,1-4H3/t19-,20-,21-,22+/m0/s1
InChIKeySYNYLFKUWRQCHC-MYGLTJDJSA-N
MW409.48 g/mol
LogP3.53
Rot. Bonds5

About [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (PubChem CID 10549473) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
PubChem CID10549473
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H]1OC(C)(C)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C24H27NO5/c1-15-10-12-18(13-11-15)20-21(30-24(3,4)29-20)19-22(28-16(2)26)23(27)25(19)14-17-8-6-5-7-9-17/h5-13,19-22H,14H2,1-4H3/t19-,20-,21-,22+/m0/s1
InChIKeySYNYLFKUWRQCHC-MYGLTJDJSA-N
XLogP3.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate with MolForge

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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
(3S,4S)-3-hydroxy-4-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 390826
(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
4-(1-(Benzyloxy)-2-hydroxyethyl)-3-hydroxy-1-(1-phenylethyl)-2-azetidinone
CID 496416
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
CID 10949462
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
1-(1-Methoxycarbonylethyl)-3-benzyloxy-4-phenylazetidin-2-one
CID 13035212
benzyl (3R,4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 53926667

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (CID 10549473) is [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H]1OC(C)(C)O[C@H]1c1ccc(C)cc1.
What is the InChIKey of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The InChIKey is SYNYLFKUWRQCHC-MYGLTJDJSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-10-12-18(13-11-15)20-21(30-24(3,4)29-20)19-22(28-16(2)26)23(27)25(19)14-17-8-6-5-7-9-17/h5-13,19-22H,14H2,1-4H3/t19-,20-,21-,22+/m0/s1.
What are the key properties of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate has a molecular weight of 409.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 10549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).