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

C24H32N2O6 — CID 23785459

About ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23785459) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23785459
• Molecular Formula: C24H32N2O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.23
• IUPAC Name: ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NCc2ccccc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13
• InChI: InChI=1S/C24H32N2O6/c1-4-31-23(30)18-17-10-11-24(32-17)19(18)22(29)26(16(13-27)14(2)3)20(24)21(28)25-12-15-8-6-5-7-9-15/h5-9,14,16-20,27H,4,10-13H2,1-3H3,(H,25,28)/t16-,17-,18+,19+,20-,24+/m0/s1
• InChIKey: SOVSDSXACCZHEL-GSBGJRDASA-N
• XLogP: 1.26
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23785459) is ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NCc2ccccc2)N([C@@H](CO)C(C)C)C(=O)[C@@H]13.

What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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 SOVSDSXACCZHEL-GSBGJRDASA-N. The full InChI is InChI=1S/C24H32N2O6/c1-4-31-23(30)18-17-10-11-24(32-17)19(18)22(29)26(16(13-27)14(2)3)20(24)21(28)25-12-15-8-6-5-7-9-15/h5-9,14,16-20,27H,4,10-13H2,1-3H3,(H,25,28)/t16-,17-,18+,19+,20-,24+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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 444.53 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-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 23785459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).