tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate

C11H15NO3 — CID 23659085

IUPACtert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13/h4,6-8H,5H2,1-3H3/t7-,8+/m1/s1
InChIKeyRTTUZWZFZSJVQX-SFYZADRCSA-N
MW209.24 g/mol
LogP1.71
Rot. Bonds

About tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate

tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate (PubChem CID 23659085) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
PubChem CID23659085
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13/h4,6-8H,5H2,1-3H3/t7-,8+/m1/s1
InChIKeyRTTUZWZFZSJVQX-SFYZADRCSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 10512045
tert-butyl (2R,3R)-2-ethenyl-3-methyl-4-oxoazetidine-1-carboxylate
CID 24971150
Tert-butyl 3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 85166909
tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130985591
Ethyl 7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 12151890
Tert-butyl 8-oxo-7-azabicyclo[4.2.0]oct-4-ene-7-carboxylate
CID 53762216
tert-butyl (2S,3R)-3-methyl-2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate
CID 135209463
tert-butyl N-cyclopent-2-en-1-yl-N-propanoylcarbamate
CID 141139117
Tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate
CID 142639891
ethyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 21578127
(+/-)-Tert-butyl-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 74081935
Tert-butyl 2-ethenyl-4-oxoazetidine-1-carboxylate
CID 85803609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate (CID 23659085) is tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC=C[C@@H]21.
What is the InChIKey of tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate?
The InChIKey is RTTUZWZFZSJVQX-SFYZADRCSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13/h4,6-8H,5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate?
tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.71, 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)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate is sourced from PubChem (CID 23659085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).