tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H21NO3 — CID 10729435

IUPACtert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)C1=CC[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m1/s1
InChIKeyVNFKXJBTBWRZAD-ZYHUDNBSSA-N
MW251.33 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 10729435) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID10729435
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)C1=CC[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m1/s1
InChIKeyVNFKXJBTBWRZAD-ZYHUDNBSSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanone, 1-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-(9CI)
CID 585756
1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10012258
2-Acetyltrop-2-ene
CID 10877478
Ferruginine methiodide
CID 135048
(1R)-N-(t-Butoxycarbonyl)anatoxin a
CID 176516
(R)-tert-butyl 4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
CID 86704458
Tert-butyl 4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
CID 89853793
tert-butyl (2R)-2-[(E)-2-oxopent-3-enyl]piperidine-1-carboxylate
CID 54753814
Ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 85365495
tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate
CID 134849835
methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965826
N-methylanatoxin A
CID 180113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 10729435) is tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(=O)C1=CC[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VNFKXJBTBWRZAD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.67, 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)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 10729435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).