prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H24N2O7 — CID 11683633

About prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11683633) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11683633
• Molecular Formula: C23H24N2O7
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.16
• IUPAC Name: prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cccc(C(N)=O)c3)C[C@H]12
• InChI: InChI=1S/C23H24N2O7/c1-4-9-30-22(28)19-16(14-7-6-8-15(11-14)20(24)26)12-17-18(21(27)25(17)19)13(3)32-23(29)31-10-5-2/h4-8,11,13,17-18H,1-2,9-10,12H2,3H3,(H2,24,26)/t13-,17-,18-/m1/s1
• InChIKey: AQWSDQOBQAIKMG-FSPWUOQZSA-N
• XLogP: 2.18
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	2.18
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)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11683633) is prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cccc(C(N)=O)c3)C[C@H]12.

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

The InChIKey is AQWSDQOBQAIKMG-FSPWUOQZSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-4-9-30-22(28)19-16(14-7-6-8-15(11-14)20(24)26)12-17-18(21(27)25(17)19)13(3)32-23(29)31-10-5-2/h4-8,11,13,17-18H,1-2,9-10,12H2,3H3,(H2,24,26)/t13-,17-,18-/m1/s1.

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

prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 2.18, 9 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)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11683633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).