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

C17H18N2O6 — CID 58844568

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

(5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844568) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58844568
• Molecular Formula: C17H18N2O6
• Molecular Weight: 346.34 g/mol
• Exact Mass: 346.12
• IUPAC Name: (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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(c3cccc(OCC(N)=O)c3)C[C@H]12
• InChI: InChI=1S/C17H18N2O6/c1-8(20)14-12-6-11(15(17(23)24)19(12)16(14)22)9-3-2-4-10(5-9)25-7-13(18)21/h2-5,8,12,14,20H,6-7H2,1H3,(H2,18,21)(H,23,24)/t8-,12-,14-/m1/s1
• InChIKey: PWDMJOIQJBRVGN-IHPUGEDLSA-N
• XLogP: -0.04
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.34
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844568) is (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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(c3cccc(OCC(N)=O)c3)C[C@H]12.

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

The InChIKey is PWDMJOIQJBRVGN-IHPUGEDLSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-8(20)14-12-6-11(15(17(23)24)19(12)16(14)22)9-3-2-4-10(5-9)25-7-13(18)21/h2-5,8,12,14,20H,6-7H2,1H3,(H2,18,21)(H,23,24)/t8-,12-,14-/m1/s1.

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

(5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).