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

C18H28N2O6 — CID 25092977

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

ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25092977) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25092977
• Molecular Formula: C18H28N2O6
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.19
• IUPAC Name: ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-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@H](C(=O)NC(C)C)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C18H28N2O6/c1-5-25-17(24)12-11-6-7-18(26-11)13(12)16(23)20(10(4)8-21)14(18)15(22)19-9(2)3/h9-14,21H,5-8H2,1-4H3,(H,19,22)/t10-,11-,12+,13+,14-,18+/m1/s1
• InChIKey: LLMDBQRHFXDBDH-VBHUYLSOSA-N
• XLogP: -0.17
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25092977) is ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-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@H](C(=O)NC(C)C)[C@]23CC[C@H]1O3.

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

The InChIKey is LLMDBQRHFXDBDH-VBHUYLSOSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-5-25-17(24)12-11-6-7-18(26-11)13(12)16(23)20(10(4)8-21)14(18)15(22)19-9(2)3/h9-14,21H,5-8H2,1-4H3,(H,19,22)/t10-,11-,12+,13+,14-,18+/m1/s1.

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

ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 368.43 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25092977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).