tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

C12H19NO3 — CID 23653830

IUPACtert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1=O)C2(C)C
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-7-8(9(13)14)12(7,4)5/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyRJZCARKCRNCPGY-YUMQZZPRSA-N
MW225.29 g/mol
LogP2.04
Rot. Bonds

About tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 23653830) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID23653830
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1=O)C2(C)C
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-7-8(9(13)14)12(7,4)5/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyRJZCARKCRNCPGY-YUMQZZPRSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 23653830) is tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1=O)C2(C)C.
What is the InChIKey of tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RJZCARKCRNCPGY-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-7-8(9(13)14)12(7,4)5/h7-8H,6H2,1-5H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 23653830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).