prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H32N2O7 — CID 54195374

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54195374) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54195374
• Molecular Formula: C23H32N2O7
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.22
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(CC2CCN(C(=O)OCC=C)C2COC)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C23H32N2O7/c1-5-9-31-22(28)20-16(12-17-19(14(3)26)21(27)25(17)20)11-15-7-8-24(18(15)13-30-4)23(29)32-10-6-2/h5-6,14-15,17-19,26H,1-2,7-13H2,3-4H3/t14-,15?,17-,18?,19-/m1/s1
• InChIKey: PLKRUZWSPBWAOQ-PODJEWJJSA-N
• XLogP: 1.63
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54195374) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CC2CCN(C(=O)OCC=C)C2COC)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is PLKRUZWSPBWAOQ-PODJEWJJSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-5-9-31-22(28)20-16(12-17-19(14(3)26)21(27)25(17)20)11-15-7-8-24(18(15)13-30-4)23(29)32-10-6-2/h5-6,14-15,17-19,26H,1-2,7-13H2,3-4H3/t14-,15?,17-,18?,19-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54195374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).