(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H28N2O6 — CID 67792157

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67792157) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67792157
• Molecular Formula: C21H28N2O6
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.19
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1CCCCC1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
• InChI: InChI=1S/C21H28N2O6/c1-4-9-29-21(28)22-8-6-5-7-14(22)10-12(2)15-11-16-17(13(3)24)19(25)23(16)18(15)20(26)27/h4,10,13-14,16-17,24H,1,5-9,11H2,2-3H3,(H,26,27)/b12-10+/t13-,14?,16-,17-/m1/s1
• InChIKey: LDSQQGWKLIJLTF-RPEKGNCMSA-N
• XLogP: 2.06
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67792157) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-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-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CCCCC1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.

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

The InChIKey is LDSQQGWKLIJLTF-RPEKGNCMSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-9-29-21(28)22-8-6-5-7-14(22)10-12(2)15-11-16-17(13(3)24)19(25)23(16)18(15)20(26)27/h4,10,13-14,16-17,24H,1,5-9,11H2,2-3H3,(H,26,27)/b12-10+/t13-,14?,16-,17-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-(1-prop-2-enoxycarbonylpiperidin-2-yl)prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67792157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).