tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

C19H21NO7 — CID 11953309

IUPACtert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H21NO7/c1-11-13(26-15(22)12-8-6-5-7-9-12)19(10-25-16(19)23)20(14(11)21)17(24)27-18(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13-,19+/m1/s1
InChIKeyLOHQWBSNHKUGGU-MVBJNABHSA-N
MW375.38 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 11953309) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID11953309
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Nametert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H21NO7/c1-11-13(26-15(22)12-8-6-5-7-9-12)19(10-25-16(19)23)20(14(11)21)17(24)27-18(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13-,19+/m1/s1
InChIKeyLOHQWBSNHKUGGU-MVBJNABHSA-N
XLogP1.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 11953307
[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
[1-Oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871491
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 101184066
tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 102050060
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (CID 11953309) is tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@]2(COC2=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is LOHQWBSNHKUGGU-MVBJNABHSA-N. The full InChI is InChI=1S/C19H21NO7/c1-11-13(26-15(22)12-8-6-5-7-9-12)19(10-25-16(19)23)20(14(11)21)17(24)27-18(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13-,19+/m1/s1.
What are the key properties of tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 11953309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).