2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate

C22H33NO5Si — CID 56849516

IUPAC2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-21(2,3)29(5,6)28-18-12-13-23(22(14-17(18)22)19(24)26-4)20(25)27-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3/t17-,18+,22-/m0/s1
InChIKeyJVYCDEXYJLQAMQ-SVMVAKDDSA-N
MW419.59 g/mol
LogP4.35
Rot. Bonds5

About 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate

2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate (PubChem CID 56849516) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
PubChem CID56849516
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-21(2,3)29(5,6)28-18-12-13-23(22(14-17(18)22)19(24)26-4)20(25)27-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3/t17-,18+,22-/m0/s1
InChIKeyJVYCDEXYJLQAMQ-SVMVAKDDSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.35
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

benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate (CID 56849516) is 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate is COC(=O)[C@]12C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The InChIKey is JVYCDEXYJLQAMQ-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-21(2,3)29(5,6)28-18-12-13-23(22(14-17(18)22)19(24)26-4)20(25)27-15-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3/t17-,18+,22-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate has a molecular weight of 419.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate is sourced from PubChem (CID 56849516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).