tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H20N2O5S — CID 70635533

IUPACtert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1(N)C(=O)N2C(C(=O)OC(C)(C)C)=C(C(C)=O)CS[C@@H]21
InChIInChI=1S/C14H20N2O5S/c1-7(17)8-6-22-12-14(15,20-5)11(19)16(12)9(8)10(18)21-13(2,3)4/h12H,6,15H2,1-5H3/t12-,14?/m1/s1
InChIKeyUVQFKQKBUUZWCX-PUODRLBUSA-N
MW328.39 g/mol
LogP0.39
Rot. Bonds3

About tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70635533) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70635533
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nametert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1(N)C(=O)N2C(C(=O)OC(C)(C)C)=C(C(C)=O)CS[C@@H]21
InChIInChI=1S/C14H20N2O5S/c1-7(17)8-6-22-12-14(15,20-5)11(19)16(12)9(8)10(18)21-13(2,3)4/h12H,6,15H2,1-5H3/t12-,14?/m1/s1
InChIKeyUVQFKQKBUUZWCX-PUODRLBUSA-N
XLogP0.39
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70600107
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22807534
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70511819
(6R)-3-(acetyloxymethyl)-7-amino-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56982710
tert-butyl (6S)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038297
tert-butyl (6R)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88819444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70635533) is tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1(N)C(=O)N2C(C(=O)OC(C)(C)C)=C(C(C)=O)CS[C@@H]21.
What is the InChIKey of tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UVQFKQKBUUZWCX-PUODRLBUSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-7(17)8-6-22-12-14(15,20-5)11(19)16(12)9(8)10(18)21-13(2,3)4/h12H,6,15H2,1-5H3/t12-,14?/m1/s1.
What are the key properties of tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-acetyl-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70635533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).