N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H33N3O6S — CID 67869107

About N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67869107) has the molecular formula C19H33N3O6S and a molecular weight of 431.56 g/mol. Its IUPAC name is N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67869107
• Molecular Formula: C19H33N3O6S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.21
• IUPAC Name: N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12.CCN(CC)CC
• InChI: InChI=1S/C13H18N2O6S.C6H15N/c1-13(2,3)21-12(20)14-7-9(17)15-8(11(18)19)6(4-16)5-22-10(7)15;1-4-7(5-2)6-3/h7,10,16H,4-5H2,1-3H3,(H,14,20)(H,18,19);4-6H2,1-3H3/t7-,10-;/m1./s1
• InChIKey: QRDQJQFWPQRFHN-YZUKSGEXSA-N
• XLogP: 1.47
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67869107) is N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12.CCN(CC)CC.

What is the InChIKey of N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QRDQJQFWPQRFHN-YZUKSGEXSA-N. The full InChI is InChI=1S/C13H18N2O6S.C6H15N/c1-13(2,3)21-12(20)14-7-9(17)15-8(11(18)19)6(4-16)5-22-10(7)15;1-4-7(5-2)6-3/h7,10,16H,4-5H2,1-3H3,(H,14,20)(H,18,19);4-6H2,1-3H3/t7-,10-;/m1./s1.

What are the key properties of N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67869107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).