propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H22N2O5S — CID 24789354

IUPACpropyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12
InChIInChI=1S/C15H22N2O5S/c1-4-6-21-14(19)11-9(3)8-23-13-10(12(18)17(11)13)16-15(20)22-7-5-2/h10,13H,4-8H2,1-3H3,(H,16,20)/t10-,13-/m1/s1
InChIKeySRCRDBAANVDEPF-ZWNOBZJWSA-N
MW342.42 g/mol
LogP1.63
Rot. Bonds6

About propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 24789354) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID24789354
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namepropyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12
InChIInChI=1S/C15H22N2O5S/c1-4-6-21-14(19)11-9(3)8-23-13-10(12(18)17(11)13)16-15(20)22-7-5-2/h10,13H,4-8H2,1-3H3,(H,16,20)/t10-,13-/m1/s1
InChIKeySRCRDBAANVDEPF-ZWNOBZJWSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

7-Aminocephalosporanic acid
CID 441328
Cefacetrile
CID 91562
Cephacetrile Sodium
CID 23668837
(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6604287
3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 13729
(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7058093
Des-3,5-dichloro-4-pyridinone des-5-methyl-1,3,4-thiadiazole-2-thiol acetate Cefazedone
CID 14168081
Propyl (6r,7r)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24793512
sodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylsulfonylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 68146857
(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 9816277
3-Acetoxymethyl-7-methoxycarbonylamino-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 13629126
3-Acetoxymethyl-7-formylamino-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 15726876

Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 24789354) is propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12.
What is the InChIKey of propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SRCRDBAANVDEPF-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-6-21-14(19)11-9(3)8-23-13-10(12(18)17(11)13)16-15(20)22-7-5-2/h10,13H,4-8H2,1-3H3,(H,16,20)/t10-,13-/m1/s1.
What are the key properties of propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-3-methyl-8-oxo-7-(propoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24789354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).