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

C15H21N3O5 — CID 15117469

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

(5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15117469) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15117469
• Molecular Formula: C15H21N3O5
• Molecular Weight: 323.35 g/mol
• Exact Mass: 323.15
• IUPAC Name: (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\CO)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
• InChI: InChI=1S/C15H21N3O5/c1-7(20)12-10-4-9(13(15(22)23)18(10)14(12)21)8-2-3-17(5-8)11(16)6-19/h7-8,10,12,16,19-20H,2-6H2,1H3,(H,22,23)/b16-11+/t7-,8-,10-,12-/m1/s1
• InChIKey: OTLHCSYFVVWPMC-JOFLOXPOSA-N
• XLogP: -0.77
• TPSA: 125.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.35
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15117469) is (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-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-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\CO)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.

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

The InChIKey is OTLHCSYFVVWPMC-JOFLOXPOSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-7(20)12-10-4-9(13(15(22)23)18(10)14(12)21)8-2-3-17(5-8)11(16)6-19/h7-8,10,12,16,19-20H,2-6H2,1H3,(H,22,23)/b16-11+/t7-,8-,10-,12-/m1/s1.

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

(5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15117469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).