tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C12H17NO5 — CID 87310184

IUPACtert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](C1)C(=O)OC2=O
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyLKVPAJBLAXSLLC-GVHYBUMESA-N
MW255.27 g/mol
LogP0.94
Rot. Bonds

About tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 87310184) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID87310184
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nametert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](C1)C(=O)OC2=O
InChIInChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyLKVPAJBLAXSLLC-GVHYBUMESA-N
XLogP0.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 74788389
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;tert-butyl (1S,5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;dimethyl cyclohexane-1,3-dicarboxylate;dimethyl pyridine-3,5-dicarboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid;pyridine-3,5-dicarboxylic acid
CID 160786909
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 87310184) is tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H](C1)C(=O)OC2=O.
What is the InChIKey of tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is LKVPAJBLAXSLLC-GVHYBUMESA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-5-7-4-8(6-13)10(15)17-9(7)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1.
What are the key properties of tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 87310184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).