3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C21H25N3O5 — CID 167213131

IUPAC3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@]2(Cc2nnco2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O5/c1-20(2,3)29-19(26)24-15(18(25)27-12-14-7-5-4-6-8-14)9-21(10-16(21)24)11-17-23-22-13-28-17/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16?,21-/m0/s1
InChIKeyVXVODATXKYCMJW-BTLCHPSKSA-N
MW399.45 g/mol
LogP3.12
Rot. Bonds5

About 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 167213131) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID167213131
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@]2(Cc2nnco2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O5/c1-20(2,3)29-19(26)24-15(18(25)27-12-14-7-5-4-6-8-14)9-21(10-16(21)24)11-17-23-22-13-28-17/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16?,21-/m0/s1
InChIKeyVXVODATXKYCMJW-BTLCHPSKSA-N
XLogP3.12
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 153456739
3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
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3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 146435821
3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 166696999
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tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 167213131) is 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C2C[C@]2(Cc2nnco2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is VXVODATXKYCMJW-BTLCHPSKSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-20(2,3)29-19(26)24-15(18(25)27-12-14-7-5-4-6-8-14)9-21(10-16(21)24)11-17-23-22-13-28-17/h4-8,13,15-16H,9-12H2,1-3H3/t15-,16?,21-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 167213131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).