(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride

C18H23Cl2N3O5 — CID 70137807

About (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride (PubChem CID 70137807) has the molecular formula C18H23Cl2N3O5 and a molecular weight of 432.30 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride
• PubChem CID: 70137807
• Molecular Formula: C18H23Cl2N3O5
• Molecular Weight: 432.30 g/mol
• Exact Mass: 431.10
• IUPAC Name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride
• SMILES: CCO.Cl.N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
• InChI: InChI=1S/C16H16ClN3O4.C2H6O.ClH/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;1-2-3;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);3H,2H2,1H3;1H/t10-,11-,12+;;/m1../s1
• InChIKey: QHIZJKAXALLTKC-OUOKZVDWSA-N
• XLogP: 1.13
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.30
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride?

The IUPAC name of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride (CID 70137807) is (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride.

What is the SMILES notation for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride?

The canonical SMILES for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride is CCO.Cl.N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.

What is the InChIKey of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride?

The InChIKey is QHIZJKAXALLTKC-OUOKZVDWSA-N. The full InChI is InChI=1S/C16H16ClN3O4.C2H6O.ClH/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;1-2-3;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);3H,2H2,1H3;1H/t10-,11-,12+;;/m1../s1.

What are the key properties of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride?

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride has a molecular weight of 432.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride is sourced from PubChem (CID 70137807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).