tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H21NO7S — CID 14760370

IUPACtert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1
InChIInChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
InChIKeyKQDQGZHDQUMLMJ-NUHJPDEHSA-N
MW347.39 g/mol
LogP-0.16
Rot. Bonds4

About tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760370) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760370
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC Nametert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1
InChIInChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
InChIKeyKQDQGZHDQUMLMJ-NUHJPDEHSA-N
XLogP-0.16
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760370) is tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KQDQGZHDQUMLMJ-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1.
What are the key properties of tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 347.39 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-methoxy-3-(methoxymethyl)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).