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

C24H32N2O6 — CID 23950360

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

ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950360) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950360
• Molecular Formula: C24H32N2O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.23
• IUPAC Name: ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCc3ccccc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C24H32N2O6/c1-4-23-11-12-24(32-23)17(18(23)22(30)31-5-2)21(29)26(15(3)14-27)19(24)20(28)25-13-16-9-7-6-8-10-16/h6-10,15,17-19,27H,4-5,11-14H2,1-3H3,(H,25,28)/t15-,17+,18-,19?,23+,24?/m1/s1
• InChIKey: KYPUSROSWOKIHY-FZVOIEDOSA-N
• XLogP: 1.40
• 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	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950360) is ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCc3ccccc3)C23CC[C@]1(CC)O3.

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

The InChIKey is KYPUSROSWOKIHY-FZVOIEDOSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-4-23-11-12-24(32-23)17(18(23)22(30)31-5-2)21(29)26(15(3)14-27)19(24)20(28)25-13-16-9-7-6-8-10-16/h6-10,15,17-19,27H,4-5,11-14H2,1-3H3,(H,25,28)/t15-,17+,18-,19?,23+,24?/m1/s1.

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

ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).