ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H33ClN2O6 — CID 23814486

About ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814486) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814486
• Molecular Formula: C26H33ClN2O6
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.20
• IUPAC Name: ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)[C@@H]1N([C@@H](CO)C(C)C)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H33ClN2O6/c1-5-13-28(17-9-7-16(27)8-10-17)24(32)22-26-12-11-19(35-26)20(25(33)34-6-2)21(26)23(31)29(22)18(14-30)15(3)4/h5,7-10,15,18-22,30H,1,6,11-14H2,2-4H3/t18-,19-,20+,21+,22-,26+/m0/s1
• InChIKey: MQNPYZIDHNDFRM-TZTPWMJLSA-N
• XLogP: 2.81
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814486) is ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)[C@@H]1N([C@@H](CO)C(C)C)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MQNPYZIDHNDFRM-TZTPWMJLSA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-5-13-28(17-9-7-16(27)8-10-17)24(32)22-26-12-11-19(35-26)20(25(33)34-6-2)21(26)23(31)29(22)18(14-30)15(3)4/h5,7-10,15,18-22,30H,1,6,11-14H2,2-4H3/t18-,19-,20+,21+,22-,26+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 505.01 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).