[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

C29H43NO4Si — CID 135039715

IUPAC[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1
InChIInChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m0/s1
InChIKeyWUUGONYVDAOYSQ-XUJYPJAKSA-N
MW497.75 g/mol
LogP6.00
Rot. Bonds9

About [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135039715) has the molecular formula C29H43NO4Si and a molecular weight of 497.75 g/mol. Its IUPAC name is [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135039715
Molecular FormulaC29H43NO4Si
Molecular Weight497.75 g/mol
Exact Mass497.30
IUPAC Name[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1
InChIInChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m0/s1
InChIKeyWUUGONYVDAOYSQ-XUJYPJAKSA-N
XLogP6.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 102183814
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 134845131
(1S,2S)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 134925893
tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
[1-Benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013775
[(2S,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-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013874
[(2R,3R,4S)-1-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013961

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 135039715) is [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)OC[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](CO[Si](C)(C)C(C)(C)C)N2Cc2ccccc2)O1.
What is the InChIKey of [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is WUUGONYVDAOYSQ-XUJYPJAKSA-N. The full InChI is InChI=1S/C29H43NO4Si/c1-28(2,3)35(6,7)33-20-24-27(31-19-23-16-12-9-13-17-23)26(25-21-32-29(4,5)34-25)30(24)18-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m0/s1.
What are the key properties of [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 497.75 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135039715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).