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

C12H19NO3 — CID 45489925

IUPACtert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C12H19NO3/c1-7(14)10-8-5-13(6-9(8)10)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9+,10?
InChIKeyZWCSPNASTQNGJH-ULKQDVFKSA-N
MW225.29 g/mol
LogP1.69
Rot. Bonds1

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

tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 45489925) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID45489925
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C12H19NO3/c1-7(14)10-8-5-13(6-9(8)10)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9+,10?
InChIKeyZWCSPNASTQNGJH-ULKQDVFKSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(2-methylpropanoyl)piperidine-1-carboxylate
CID 59668979
Tert-butyl 3-(2-oxopropyl)piperidine-1-carboxylate
CID 12017165
Tert-butyl 4-(2-oxopropyl)piperidine-1-carboxylate
CID 12017169
Tert-butyl 6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 16228787
tert-Butyl 4-propanoylpiperidine-1-carboxylate
CID 21912753
tert-Butyl 3-ethyl-4-oxopiperidine-1-carboxylate
CID 22278903
tert-Butyl 3-acetylpiperidine-1-carboxylate
CID 25260002
(R)-1-Boc-3-acetylpiperidine
CID 51922046
(S)-1-Boc-3-acetylpiperidine
CID 51922047
rac-tert-butyl (1R,5S,6R)-6-formyl-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 56698890
Tert-butyl 4-(2,2-dimethylpropanoyl)piperidine-1-carboxylate
CID 59470757
Tert-butyl 5-oxo-3-azabicyclo(4.1.0)heptane-3-carboxylate
CID 83680162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 45489925) is tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZWCSPNASTQNGJH-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(14)10-8-5-13(6-9(8)10)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9+,10?.
What are the key properties of tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.69, 1 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-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 45489925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).