(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one

C25H25NO4 — CID 10949462

IUPAC(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
SMILESO=C1[C@H](OCc2ccccc2)[C@H]([C@@H](O)[C@H](O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C25H25NO4/c27-22(20-14-8-3-9-15-20)23(28)21-24(30-17-19-12-6-2-7-13-19)25(29)26(21)16-18-10-4-1-5-11-18/h1-15,21-24,27-28H,16-17H2/t21-,22+,23+,24+/m0/s1
InChIKeyYRAUXMGJQSPOSF-OLKYXYMISA-N
MW403.48 g/mol
LogP3.08
Rot. Bonds8

About (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one

(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10949462) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
PubChem CID10949462
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
SMILESO=C1[C@H](OCc2ccccc2)[C@H]([C@@H](O)[C@H](O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C25H25NO4/c27-22(20-14-8-3-9-15-20)23(28)21-24(30-17-19-12-6-2-7-13-19)25(29)26(21)16-18-10-4-1-5-11-18/h1-15,21-24,27-28H,16-17H2/t21-,22+,23+,24+/m0/s1
InChIKeyYRAUXMGJQSPOSF-OLKYXYMISA-N
XLogP3.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one with MolForge

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Related Compounds

(1R,3R,5R)-3-[(1S)-1-hydroxypropyl]-1,5-diphenyl-6-[(1S)-1-phenylethyl]-2-oxa-6-azaspiro[3.3]heptan-7-one
CID 44432118
(1R,5R,7R,8S)-7-ethyl-8-hydroxy-1,5-diphenyl-2-[(1S)-1-phenylethyl]-6-oxa-2-azaspiro[3.4]octan-3-one
CID 44432119
(1R,3R,5S)-3-[(1S)-1-hydroxypropyl]-1,5-diphenyl-6-[(1S)-1-phenylethyl]-2-oxa-6-azaspiro[3.3]heptan-7-one
CID 44432120
(1S,5R,7R,8S)-7-ethyl-8-hydroxy-1,5-diphenyl-2-[(1S)-1-phenylethyl]-6-oxa-2-azaspiro[3.4]octan-3-one
CID 44432121
[(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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenylmethoxyoxan-2-yl]methanone
CID 167111465
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
(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one
CID 11430777

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one (CID 10949462) is (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one is O=C1[C@H](OCc2ccccc2)[C@H]([C@@H](O)[C@H](O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is YRAUXMGJQSPOSF-OLKYXYMISA-N. The full InChI is InChI=1S/C25H25NO4/c27-22(20-14-8-3-9-15-20)23(28)21-24(30-17-19-12-6-2-7-13-19)25(29)26(21)16-18-10-4-1-5-11-18/h1-15,21-24,27-28H,16-17H2/t21-,22+,23+,24+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 403.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10949462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).