tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

C13H21NO3 — CID 70276804

IUPACtert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC(C)(C)C)C(=O)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)11-9-6-5-8(14(9)4)7-10(11)15/h8-9,11H,5-7H2,1-4H3
InChIKeyUMRPZZRPGYUNSL-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 70276804) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID70276804
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC(C)(C)C)C(=O)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)11-9-6-5-8(14(9)4)7-10(11)15/h8-9,11H,5-7H2,1-4H3
InChIKeyUMRPZZRPGYUNSL-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358
CID 158851641
CID 158851641
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98087208
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 131113877
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
CID 102174312
(1S,2R,5R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 10638952
CID 175957465
CID 175957465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 70276804) is tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)OC(C)(C)C)C(=O)C2.
What is the InChIKey of tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UMRPZZRPGYUNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)11-9-6-5-8(14(9)4)7-10(11)15/h8-9,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 70276804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).