tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate

C22H29NO7 — CID 11953307

IUPACtert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)C2(COC(C)(C)OC2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H29NO7/c1-14-16(29-18(25)15-10-8-7-9-11-15)22(12-27-21(5,6)28-13-22)23(17(14)24)19(26)30-20(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1
InChIKeyAQLXECVRONLYAT-GDBMZVCRSA-N
MW419.47 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 11953307) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID11953307
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Nametert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)C2(COC(C)(C)OC2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H29NO7/c1-14-16(29-18(25)15-10-8-7-9-11-15)22(12-27-21(5,6)28-13-22)23(17(14)24)19(26)30-20(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1
InChIKeyAQLXECVRONLYAT-GDBMZVCRSA-N
XLogP3.15
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
CID 53381016
[1-Oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871491
[4,4-Dimethyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871494
tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate
CID 102253849
tert-butyl (4R,7R,8R)-8-benzoyloxy-7-methyl-3-oxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 134833693
tert-butyl (4R,7S,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 134833694
[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate
CID 134940931
[1-[(2S,3S,4R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate
CID 176425508
Benzyl 4-benzoyloxy-2-oxopyrrolidine-1-carboxylate
CID 177856931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate (CID 11953307) is tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate is C[C@H]1C(=O)N(C(=O)OC(C)(C)C)C2(COC(C)(C)OC2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is AQLXECVRONLYAT-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H29NO7/c1-14-16(29-18(25)15-10-8-7-9-11-15)22(12-27-21(5,6)28-13-22)23(17(14)24)19(26)30-20(2,3)4/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 11953307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).