bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate

C23H29N3O8 — CID 15117420

About bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate

bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate (PubChem CID 15117420) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate
• PubChem CID: 15117420
• Molecular Formula: C23H29N3O8
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.20
• IUPAC Name: bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate
• SMILES: C=CCOC(=O)C1=C(C2CN(C(=O)OCC=C)N(C(=O)OCC=C)C2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C23H29N3O8/c1-5-8-32-21(29)19-16(11-17-18(14(4)27)20(28)26(17)19)15-12-24(22(30)33-9-6-2)25(13-15)23(31)34-10-7-3/h5-7,14-15,17-18,27H,1-3,8-13H2,4H3/t14-,17-,18-/m1/s1
• InChIKey: YGHLVBOMOQPZMU-ZTFGCOKTSA-N
• XLogP: 1.38
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate?

The IUPAC name of bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate (CID 15117420) is bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate.

What is the SMILES notation for bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate?

The canonical SMILES for bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate is C=CCOC(=O)C1=C(C2CN(C(=O)OCC=C)N(C(=O)OCC=C)C2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate?

The InChIKey is YGHLVBOMOQPZMU-ZTFGCOKTSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-5-8-32-21(29)19-16(11-17-18(14(4)27)20(28)26(17)19)15-12-24(22(30)33-9-6-2)25(13-15)23(31)34-10-7-3/h5-7,14-15,17-18,27H,1-3,8-13H2,4H3/t14-,17-,18-/m1/s1.

What are the key properties of bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate?

bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate has a molecular weight of 475.50 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 15117420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).