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

C22H35N3O7 — CID 25075771

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

ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25075771) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25075771
• Molecular Formula: C22H35N3O7
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.25
• IUPAC Name: ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-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(CC)CO)[C@H](C(=O)NCCN3CCOCC3)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C22H35N3O7/c1-3-14(13-26)25-18(19(27)23-7-8-24-9-11-30-12-10-24)22-6-5-15(32-22)16(17(22)20(25)28)21(29)31-4-2/h14-18,26H,3-13H2,1-2H3,(H,23,27)/t14?,15-,16+,17+,18-,22+/m1/s1
• InChIKey: WCNAUNGHNWHBFL-OWMPMSGRSA-N
• XLogP: -0.86
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075771) is ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-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(CC)CO)[C@H](C(=O)NCCN3CCOCC3)[C@]23CC[C@H]1O3.

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

The InChIKey is WCNAUNGHNWHBFL-OWMPMSGRSA-N. The full InChI is InChI=1S/C22H35N3O7/c1-3-14(13-26)25-18(19(27)23-7-8-24-9-11-30-12-10-24)22-6-5-15(32-22)16(17(22)20(25)28)21(29)31-4-2/h14-18,26H,3-13H2,1-2H3,(H,23,27)/t14?,15-,16+,17+,18-,22+/m1/s1.

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

ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 453.54 g/mol, XLogP of -0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).