methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C25H33N3O5Si — CID 15308468

IUPACmethyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33N3O5Si/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)31-17-20-22(33-25(4,5)32-20)21(27-28-26)23(29)30-6/h7-16,20-22H,17H2,1-6H3/t20-,21-,22+/m0/s1
InChIKeyIDQGFIAHFQBIJO-FDFHNCONSA-N
MW483.64 g/mol
LogP3.93
Rot. Bonds8

About methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 15308468) has the molecular formula C25H33N3O5Si and a molecular weight of 483.64 g/mol. Its IUPAC name is methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID15308468
Molecular FormulaC25H33N3O5Si
Molecular Weight483.64 g/mol
Exact Mass483.22
IUPAC Namemethyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H33N3O5Si/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)31-17-20-22(33-25(4,5)32-20)21(27-28-26)23(29)30-6/h7-16,20-22H,17H2,1-6H3/t20-,21-,22+/m0/s1
InChIKeyIDQGFIAHFQBIJO-FDFHNCONSA-N
XLogP3.93
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
CID 11081803
[(2S)-2-acetyloxy-2-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethyl] acetate
CID 91059800
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethyl] acetate
CID 146031834
[(2R,3R,4S,5R)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethoxymethyl)oxolan-3-yl] acetate
CID 176302160
(3aR,4R,7S,7aR)-7-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 176734988
[(4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl] acetate
CID 10071908
(4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 10092099
(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one
CID 10453255
(3R,4R,5S,6R)-3-azido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10532469
[(2R,3S,5S)-5-acetyloxy-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 10697069
methyl (4S,5R)-5-[(1S,2R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10697128
(3aS,6R,6aS)-6-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11123689

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 15308468) is methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is COC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is IDQGFIAHFQBIJO-FDFHNCONSA-N. The full InChI is InChI=1S/C25H33N3O5Si/c1-24(2,3)34(18-13-9-7-10-14-18,19-15-11-8-12-16-19)31-17-20-22(33-25(4,5)32-20)21(27-28-26)23(29)30-6/h7-16,20-22H,17H2,1-6H3/t20-,21-,22+/m0/s1.
What are the key properties of methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 483.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-azido-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 15308468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).