tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H19NO4S — CID 56641345

IUPACtert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C(/C)C=O)[C@H]2SC1
InChIInChI=1S/C15H19NO4S/c1-8(6-17)10-12(18)16-11(9(2)7-21-13(10)16)14(19)20-15(3,4)5/h6,13H,7H2,1-5H3/b10-8+/t13-/m1/s1
InChIKeyDIFRRISEMRHKDW-AORWBKJGSA-N
MW309.39 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56641345) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID56641345
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nametert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C(/C)C=O)[C@H]2SC1
InChIInChI=1S/C15H19NO4S/c1-8(6-17)10-12(18)16-11(9(2)7-21-13(10)16)14(19)20-15(3,4)5/h6,13H,7H2,1-5H3/b10-8+/t13-/m1/s1
InChIKeyDIFRRISEMRHKDW-AORWBKJGSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56641345) is tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C(/C)C=O)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DIFRRISEMRHKDW-AORWBKJGSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-8(6-17)10-12(18)16-11(9(2)7-21-13(10)16)14(19)20-15(3,4)5/h6,13H,7H2,1-5H3/b10-8+/t13-/m1/s1.
What are the key properties of tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56641345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).