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

C20H25F2NO5 — CID 153456739

IUPAC3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12
InChIInChI=1S/C20H25F2NO5/c1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,20-/m0/s1
InChIKeyXUULTGYHILIARZ-MDOVXXIYSA-N
MW397.42 g/mol
LogP3.74
Rot. Bonds6

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

3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 153456739) has the molecular formula C20H25F2NO5 and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID153456739
Molecular FormulaC20H25F2NO5
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12
InChIInChI=1S/C20H25F2NO5/c1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,20-/m0/s1
InChIKeyXUULTGYHILIARZ-MDOVXXIYSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 142420895
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
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CID 134230843
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2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
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2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 153456739) is 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(COC(F)F)C[C@@H]12.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is XUULTGYHILIARZ-MDOVXXIYSA-N. The full InChI is InChI=1S/C20H25F2NO5/c1-19(2,3)28-18(25)23-14(9-20(10-15(20)23)12-27-17(21)22)16(24)26-11-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3/t14-,15+,20-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 397.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 153456739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).