(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H22N2O4 — CID 67908730

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908730) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67908730
• Molecular Formula: C15H22N2O4
• Molecular Weight: 294.35 g/mol
• Exact Mass: 294.16
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC3CCNC3)C[C@H]12
• InChI: InChI=1S/C15H22N2O4/c1-8(18)12-11-6-10(3-2-9-4-5-16-7-9)13(15(20)21)17(11)14(12)19/h8-9,11-12,16,18H,2-7H2,1H3,(H,20,21)/t8-,9?,11-,12-/m1/s1
• InChIKey: AKLSALBMESDAGT-YQVNBYIFSA-N
• XLogP: 0.33
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.35
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908730) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC3CCNC3)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AKLSALBMESDAGT-YQVNBYIFSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-8(18)12-11-6-10(3-2-9-4-5-16-7-9)13(15(20)21)17(11)14(12)19/h8-9,11-12,16,18H,2-7H2,1H3,(H,20,21)/t8-,9?,11-,12-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).