(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C23H25NO5 — CID 10430796

IUPAC(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H](C=O)O1
InChIInChI=1S/C23H25NO5/c1-23(2)28-18(14-25)20(29-23)19-21(27-15-17-11-7-4-8-12-17)22(26)24(19)13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyAFQPAZUBSCCWBS-CGXNFDGLSA-N
MW395.46 g/mol
LogP2.70
Rot. Bonds7

About (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10430796) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10430796
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H](C=O)O1
InChIInChI=1S/C23H25NO5/c1-23(2)28-18(14-25)20(29-23)19-21(27-15-17-11-7-4-8-12-17)22(26)24(19)13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyAFQPAZUBSCCWBS-CGXNFDGLSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11048768
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11812484
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
(4r,5r)-5-[Benzyl-(3-benzyloxy-2-oxo-propyl)-carbamoyl]-2,2-dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
CID 129710001

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10430796) is (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@H]([C@@H]2[C@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@@H](C=O)O1.
What is the InChIKey of (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is AFQPAZUBSCCWBS-CGXNFDGLSA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2)28-18(14-25)20(29-23)19-21(27-15-17-11-7-4-8-12-17)22(26)24(19)13-16-9-5-3-6-10-16/h3-12,14,18-21H,13,15H2,1-2H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 395.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10430796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).