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

C15H21N3O4 — CID 67908384

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908384) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67908384
• Molecular Formula: C15H21N3O4
• Molecular Weight: 307.35 g/mol
• Exact Mass: 307.15
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/N1CCC(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
• InChI: InChI=1S/C15H21N3O4/c1-8(19)12-11-5-10(4-9-2-3-17(6-9)7-16)13(15(21)22)18(11)14(12)20/h7-9,11-12,16,19H,2-6H2,1H3,(H,21,22)/b16-7+/t8-,9?,11-,12-/m1/s1
• InChIKey: SKVDUPIOSMNXNQ-CZRBUUGGSA-N
• XLogP: 0.26
• TPSA: 104.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.35
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908384) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N1CCC(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.

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

The InChIKey is SKVDUPIOSMNXNQ-CZRBUUGGSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-8(19)12-11-5-10(4-9-2-3-17(6-9)7-16)13(15(21)22)18(11)14(12)20/h7-9,11-12,16,19H,2-6H2,1H3,(H,21,22)/b16-7+/t8-,9?,11-,12-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.26, 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]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).