ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C25H31N3O5Si — CID 134831448

IUPACethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(N=[N+]=[N-])C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H31N3O5Si/c1-5-30-23(29)25-16-20(27-28-26)22(33-25)21(32-25)17-31-34(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyHLMVHRRKCZANSQ-UHFFFAOYSA-N
MW481.63 g/mol
LogP3.69
Rot. Bonds8

About ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134831448) has the molecular formula C25H31N3O5Si and a molecular weight of 481.63 g/mol. Its IUPAC name is ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134831448
Molecular FormulaC25H31N3O5Si
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Nameethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(N=[N+]=[N-])C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H31N3O5Si/c1-5-30-23(29)25-16-20(27-28-26)22(33-25)21(32-25)17-31-34(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyHLMVHRRKCZANSQ-UHFFFAOYSA-N
XLogP3.69
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.69
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

ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 101336180
ethyl (4S,4aS,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
CID 102260340
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3S,5R)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 11954841
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
(3S,4R)-4-azido-3-[tert-butyl(diphenyl)silyl]oxyoxolan-2-ol
CID 10738751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 134831448) is ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CC(N=[N+]=[N-])C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HLMVHRRKCZANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5Si/c1-5-30-23(29)25-16-20(27-28-26)22(33-25)21(32-25)17-31-34(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3.
What are the key properties of ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 481.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134831448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).