tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C14H22N6O3S2 — CID 88768071

IUPACtert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(Sc1nn[nH]n1)C1(C(=O)OC(C)(C)C)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C14H22N6O3S2/c1-7(25-12-16-18-19-17-12)14(11(22)23-13(2,3)4)5-20-9(21)8(15)10(20)24-6-14/h7-8,10H,5-6,15H2,1-4H3,(H,16,17,18,19)/t7?,8?,10-,14?/m1/s1
InChIKeyMSCNQLZOZUADDT-WKCCUHMZSA-N
MW386.50 g/mol
LogP0.25
Rot. Bonds4

About tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88768071) has the molecular formula C14H22N6O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88768071
Molecular FormulaC14H22N6O3S2
Molecular Weight386.50 g/mol
Exact Mass386.12
IUPAC Nametert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(Sc1nn[nH]n1)C1(C(=O)OC(C)(C)C)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C14H22N6O3S2/c1-7(25-12-16-18-19-17-12)14(11(22)23-13(2,3)4)5-20-9(21)8(15)10(20)24-6-14/h7-8,10H,5-6,15H2,1-4H3,(H,16,17,18,19)/t7?,8?,10-,14?/m1/s1
InChIKeyMSCNQLZOZUADDT-WKCCUHMZSA-N
XLogP0.25
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88768071) is tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(Sc1nn[nH]n1)C1(C(=O)OC(C)(C)C)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is MSCNQLZOZUADDT-WKCCUHMZSA-N. The full InChI is InChI=1S/C14H22N6O3S2/c1-7(25-12-16-18-19-17-12)14(11(22)23-13(2,3)4)5-20-9(21)8(15)10(20)24-6-14/h7-8,10H,5-6,15H2,1-4H3,(H,16,17,18,19)/t7?,8?,10-,14?/m1/s1.
What are the key properties of tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88768071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).