tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate

C23H27N5O8S — CID 70431743

IUPACtert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate
SMILESCO[C@H]1C(=O)N2C(c3nnn(Cc4ccc(C(=O)OC(C)(C)C)cc4)n3)=CC(COC(C)=O)S(=O)(=O)[C@H]12
InChIInChI=1S/C23H27N5O8S/c1-13(29)35-12-16-10-17(28-20(30)18(34-5)21(28)37(16,32)33)19-24-26-27(25-19)11-14-6-8-15(9-7-14)22(31)36-23(2,3)4/h6-10,16,18,21H,11-12H2,1-5H3/t16?,18-,21+/m0/s1
InChIKeyQDQHVRPZAMAZMP-NSGUBUBISA-N
MW533.56 g/mol
LogP0.56
Rot. Bonds7

About tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate

tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate (PubChem CID 70431743) has the molecular formula C23H27N5O8S and a molecular weight of 533.56 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate
PubChem CID70431743
Molecular FormulaC23H27N5O8S
Molecular Weight533.56 g/mol
Exact Mass533.16
IUPAC Nametert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate
SMILESCO[C@H]1C(=O)N2C(c3nnn(Cc4ccc(C(=O)OC(C)(C)C)cc4)n3)=CC(COC(C)=O)S(=O)(=O)[C@H]12
InChIInChI=1S/C23H27N5O8S/c1-13(29)35-12-16-10-17(28-20(30)18(34-5)21(28)37(16,32)33)19-24-26-27(25-19)11-14-6-8-15(9-7-14)22(31)36-23(2,3)4/h6-10,16,18,21H,11-12H2,1-5H3/t16?,18-,21+/m0/s1
InChIKeyQDQHVRPZAMAZMP-NSGUBUBISA-N
XLogP0.56
TPSA159.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate (CID 70431743) is tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate is CO[C@H]1C(=O)N2C(c3nnn(Cc4ccc(C(=O)OC(C)(C)C)cc4)n3)=CC(COC(C)=O)S(=O)(=O)[C@H]12.
What is the InChIKey of tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate?
The InChIKey is QDQHVRPZAMAZMP-NSGUBUBISA-N. The full InChI is InChI=1S/C23H27N5O8S/c1-13(29)35-12-16-10-17(28-20(30)18(34-5)21(28)37(16,32)33)19-24-26-27(25-19)11-14-6-8-15(9-7-14)22(31)36-23(2,3)4/h6-10,16,18,21H,11-12H2,1-5H3/t16?,18-,21+/m0/s1.
What are the key properties of tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate?
tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate has a molecular weight of 533.56 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(6R,7S)-4-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]tetrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 70431743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).