6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H23N3O4 — CID 67908830

About 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908830) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67908830
• Molecular Formula: C15H23N3O4
• Molecular Weight: 309.37 g/mol
• Exact Mass: 309.17
• IUPAC Name: 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCN(C)C3)CC12
• InChI: InChI=1S/C15H23N3O4/c1-9(19)12-11-6-10(7-17-5-3-4-16(2)8-17)13(15(21)22)18(11)14(12)20/h9,11-12,19H,3-8H2,1-2H3,(H,21,22)/t9-,11?,12?/m1/s1
• InChIKey: FIUMBHHNENFHOJ-OIKLOGQESA-N
• XLogP: -0.47
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.37
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908830) is 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCN(C)C3)CC12.

What is the InChIKey of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FIUMBHHNENFHOJ-OIKLOGQESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9(19)12-11-6-10(7-17-5-3-4-16(2)8-17)13(15(21)22)18(11)14(12)20/h9,11-12,19H,3-8H2,1-2H3,(H,21,22)/t9-,11?,12?/m1/s1.

What are the key properties of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).