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

C14H22N2O3S — CID 24793512

IUPACpropyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCN[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12
InChIInChI=1S/C14H22N2O3S/c1-4-6-15-10-12(17)16-11(14(18)19-7-5-2)9(3)8-20-13(10)16/h10,13,15H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyQIPZGCGJMDQNCI-ZWNOBZJWSA-N
MW298.41 g/mol
LogP1.50
Rot. Bonds6

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

propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 24793512) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID24793512
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namepropyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCN[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12
InChIInChI=1S/C14H22N2O3S/c1-4-6-15-10-12(17)16-11(14(18)19-7-5-2)9(3)8-20-13(10)16/h10,13,15H,4-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyQIPZGCGJMDQNCI-ZWNOBZJWSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-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
7-Aminodeacetoxycephalosporanic acid
CID 33498
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
7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 1883
(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-(propyloxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24789354
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

Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 24793512) is propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-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-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCN[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-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QIPZGCGJMDQNCI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-15-10-12(17)16-11(14(18)19-7-5-2)9(3)8-20-13(10)16/h10,13,15H,4-8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24793512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).