tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C23H27ClN2O9S — CID 67861274

IUPACtert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC(=O)Oc1ccc(C(=O)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O.Cl
InChIInChI=1S/C23H26N2O9S.ClH/c1-11(26)32-15-7-6-13(8-16(15)33-12(2)27)21(29)31-9-14-10-35-20-17(24)19(28)25(20)18(14)22(30)34-23(3,4)5;/h6-8,17,20H,9-10,24H2,1-5H3;1H/t17-,20-;/m1./s1
InChIKeyCNHLKBWDSDORFG-OGPPPPIKSA-N
MW542.99 g/mol
LogP1.95
Rot. Bonds6

About tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 67861274) has the molecular formula C23H27ClN2O9S and a molecular weight of 542.99 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID67861274
Molecular FormulaC23H27ClN2O9S
Molecular Weight542.99 g/mol
Exact Mass542.11
IUPAC Nametert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC(=O)Oc1ccc(C(=O)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O.Cl
InChIInChI=1S/C23H26N2O9S.ClH/c1-11(26)32-15-7-6-13(8-16(15)33-12(2)27)21(29)31-9-14-10-35-20-17(24)19(28)25(20)18(14)22(30)34-23(3,4)5;/h6-8,17,20H,9-10,24H2,1-5H3;1H/t17-,20-;/m1./s1
InChIKeyCNHLKBWDSDORFG-OGPPPPIKSA-N
XLogP1.95
TPSA151.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 67861274) is tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CC(=O)Oc1ccc(C(=O)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O.Cl.
What is the InChIKey of tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is CNHLKBWDSDORFG-OGPPPPIKSA-N. The full InChI is InChI=1S/C23H26N2O9S.ClH/c1-11(26)32-15-7-6-13(8-16(15)33-12(2)27)21(29)31-9-14-10-35-20-17(24)19(28)25(20)18(14)22(30)34-23(3,4)5;/h6-8,17,20H,9-10,24H2,1-5H3;1H/t17-,20-;/m1./s1.
What are the key properties of tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 542.99 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 67861274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).