tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate

C12H19NO3 — CID 53408539

IUPACtert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)C2(C)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-8-5-9(14)12(8,4)7-13/h8H,5-7H2,1-4H3
InChIKeyXGAAYIFPSORVNO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds

About tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 53408539) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID53408539
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)C2(C)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-8-5-9(14)12(8,4)7-13/h8H,5-7H2,1-4H3
InChIKeyXGAAYIFPSORVNO-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
tert-butyl (3R,4S)-3-amino-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634407
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 53408539) is tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(=O)C2(C)C1.
What is the InChIKey of tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is XGAAYIFPSORVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-8-5-9(14)12(8,4)7-13/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 53408539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).