tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C18H26N2O6S — CID 54147332

IUPACtert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCC1COC(C2=CS[C@H]3C(NC(C)=O)C(=O)N3C2C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H26N2O6S/c1-6-10-7-24-17(25-10)11-8-27-15-12(19-9(2)21)14(22)20(15)13(11)16(23)26-18(3,4)5/h8,10,12-13,15,17H,6-7H2,1-5H3,(H,19,21)/t10?,12?,13?,15-,17?/m0/s1
InChIKeyOFHUDVBANJXOGA-DHUNCXJMSA-N
MW398.48 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 54147332) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID54147332
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Nametert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCCC1COC(C2=CS[C@H]3C(NC(C)=O)C(=O)N3C2C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H26N2O6S/c1-6-10-7-24-17(25-10)11-8-27-15-12(19-9(2)21)14(22)20(15)13(11)16(23)26-18(3,4)5/h8,10,12-13,15,17H,6-7H2,1-5H3,(H,19,21)/t10?,12?,13?,15-,17?/m0/s1
InChIKeyOFHUDVBANJXOGA-DHUNCXJMSA-N
XLogP1.15
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 54147332) is tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCC1COC(C2=CS[C@H]3C(NC(C)=O)C(=O)N3C2C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is OFHUDVBANJXOGA-DHUNCXJMSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-6-10-7-24-17(25-10)11-8-27-15-12(19-9(2)21)14(22)20(15)13(11)16(23)26-18(3,4)5/h8,10,12-13,15,17H,6-7H2,1-5H3,(H,19,21)/t10?,12?,13?,15-,17?/m0/s1.
What are the key properties of tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 54147332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).