benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C28H39NO6Si — CID 67157815

IUPACbenzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCO[C@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1N(C(=O)OCc1ccccc1)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-28(2,3)36(5,6)34-19-22-24-25(32-17-20-13-9-7-10-14-20)23(26(31-4)35-24)29(22)27(30)33-18-21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23+,24-,25-,26+/m1/s1
InChIKeyVHNMAXMGWGZASB-OAQXCZEZSA-N
MW513.71 g/mol
LogP5.35
Rot. Bonds9

About benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 67157815) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID67157815
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Namebenzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCO[C@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1N(C(=O)OCc1ccccc1)[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-28(2,3)36(5,6)34-19-22-24-25(32-17-20-13-9-7-10-14-20)23(26(31-4)35-24)29(22)27(30)33-18-21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23+,24-,25-,26+/m1/s1
InChIKeyVHNMAXMGWGZASB-OAQXCZEZSA-N
XLogP5.35
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 67157815) is benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CO[C@H]1O[C@H]2[C@H](OCc3ccccc3)[C@@H]1N(C(=O)OCc1ccccc1)[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is VHNMAXMGWGZASB-OAQXCZEZSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-28(2,3)36(5,6)34-19-22-24-25(32-17-20-13-9-7-10-14-20)23(26(31-4)35-24)29(22)27(30)33-18-21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23+,24-,25-,26+/m1/s1.
What are the key properties of benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 513.71 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S,4S,6R,7R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 67157815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).