tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C15H23NO3 — CID 145312027

IUPACtert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h7,11,13H,5-6,8-9H2,1-4H3/t11-,13?/m0/s1
InChIKeyHEDASSVHQYNXQV-AMGKYWFPSA-N
MW265.35 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 145312027) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID145312027
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h7,11,13H,5-6,8-9H2,1-4H3/t11-,13?/m0/s1
InChIKeyHEDASSVHQYNXQV-AMGKYWFPSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 165339994
(1R)-N-(t-Butoxycarbonyl)anatoxin a
CID 176516
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CID 86704458
Tert-butyl 4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
CID 89853793
1-(8-Methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)propan-1-one
CID 12036868
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
9-Azoniabicyclo(4.2.1)non-2-ene, 2-acetyl-9,9-dimethyl-, iodide, (1R)-
CID 129743
N-methylanatoxin A
CID 180113
9-Azabicyclo(4.2.1)non-2-ene-9-carboxylic acid, 2-(chlorocarbonyl)-, 1,1-dimethylethyl ester, (1R)-
CID 180355
tert-Butyl (6R)-5-(dimethylcarbamoyl)-9-azabicyclo(4.2.1)non-4-ene-9-carboxylate
CID 180356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 145312027) is tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is CC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is HEDASSVHQYNXQV-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h7,11,13H,5-6,8-9H2,1-4H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 145312027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).