3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C23H32N2O6 — CID 166696999

IUPAC3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCN(C)C(=O)COC[C@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H32N2O6/c1-22(2,3)31-21(28)25-17(20(27)30-13-16-9-7-6-8-10-16)11-23(12-18(23)25)15-29-14-19(26)24(4)5/h6-10,17-18H,11-15H2,1-5H3/t17-,18?,23-/m0/s1
InChIKeyOMJSCTJZBDLGGJ-IYWNWZSTSA-N
MW432.52 g/mol
LogP2.60
Rot. Bonds7

About 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 166696999) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID166696999
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCN(C)C(=O)COC[C@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H32N2O6/c1-22(2,3)31-21(28)25-17(20(27)30-13-16-9-7-6-8-10-16)11-23(12-18(23)25)15-29-14-19(26)24(4)5/h6-10,17-18H,11-15H2,1-5H3/t17-,18?,23-/m0/s1
InChIKeyOMJSCTJZBDLGGJ-IYWNWZSTSA-N
XLogP2.60
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 (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
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
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
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CID 10637321
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 (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
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 (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 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) is 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CN(C)C(=O)COC[C@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is OMJSCTJZBDLGGJ-IYWNWZSTSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-22(2,3)31-21(28)25-17(20(27)30-13-16-9-7-6-8-10-16)11-23(12-18(23)25)15-29-14-19(26)24(4)5/h6-10,17-18H,11-15H2,1-5H3/t17-,18?,23-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 166696999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).