(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one

C38H55NO4Si2 — CID 10919344

IUPAC(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]([C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1)[C@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H55NO4Si2/c1-37(2,3)44(7,8)42-32(26-29-20-14-11-15-21-29)34(43-45(9,10)38(4,5)6)33-35(41-28-31-24-18-13-19-25-31)36(40)39(33)27-30-22-16-12-17-23-30/h11-25,32-35H,26-28H2,1-10H3/t32-,33-,34+,35+/m0/s1
InChIKeySKQFSLLPKJSETO-NUXXNWGHSA-N
MW646.03 g/mol
LogP9.01
Rot. Bonds13

About (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one

(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10919344) has the molecular formula C38H55NO4Si2 and a molecular weight of 646.03 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one
PubChem CID10919344
Molecular FormulaC38H55NO4Si2
Molecular Weight646.03 g/mol
Exact Mass645.37
IUPAC Name(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]([C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1)[C@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H55NO4Si2/c1-37(2,3)44(7,8)42-32(26-29-20-14-11-15-21-29)34(43-45(9,10)38(4,5)6)33-35(41-28-31-24-18-13-19-25-31)36(40)39(33)27-30-22-16-12-17-23-30/h11-25,32-35H,26-28H2,1-10H3/t32-,33-,34+,35+/m0/s1
InChIKeySKQFSLLPKJSETO-NUXXNWGHSA-N
XLogP9.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.03
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250871
[(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
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
(3R,4S)-1-benzyl-4-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-phenylmethoxyazetidin-2-one
CID 10949462
(3R,4S)-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
CID 15094653
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
(3R,4R)-1-[bis(4-methoxyphenyl)methyl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
CID 14789797
(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
CID 14789798
4-Phenyl-1-(1-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 22901649
(3S)-4-phenyl-1-(1-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 53742835

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one (CID 10919344) is (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]([C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1)[C@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is SKQFSLLPKJSETO-NUXXNWGHSA-N. The full InChI is InChI=1S/C38H55NO4Si2/c1-37(2,3)44(7,8)42-32(26-29-20-14-11-15-21-29)34(43-45(9,10)38(4,5)6)33-35(41-28-31-24-18-13-19-25-31)36(40)39(33)27-30-22-16-12-17-23-30/h11-25,32-35H,26-28H2,1-10H3/t32-,33-,34+,35+/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one?
(3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 646.03 g/mol, XLogP of 9.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10919344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).