tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H17NO4 — CID 70621402

IUPACtert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)CCC2CC(=O)N12
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)10-8(14)5-4-7-6-9(15)13(7)10/h7,14H,4-6H2,1-3H3
InChIKeyAESJNVKBWAZVMX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70621402) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70621402
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nametert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)CCC2CC(=O)N12
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)10-8(14)5-4-7-6-9(15)13(7)10/h7,14H,4-6H2,1-3H3
InChIKeyAESJNVKBWAZVMX-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87515048
tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70578667
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67833811
tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58430341
tert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18594492
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
CID 86336489
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70621402) is tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(O)CCC2CC(=O)N12.
What is the InChIKey of tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AESJNVKBWAZVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)10-8(14)5-4-7-6-9(15)13(7)10/h7,14H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70621402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).