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

C25H33N5O6 — CID 23751498

About ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751498) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23751498
• Molecular Formula: C25H33N5O6
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.24
• IUPAC Name: ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-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](CO)CC(C)C)C(C(=O)NCn3nnc4ccccc43)C23CC[C@H]1O3
• InChI: InChI=1S/C25H33N5O6/c1-4-35-24(34)19-18-9-10-25(36-18)20(19)23(33)30(15(12-31)11-14(2)3)21(25)22(32)26-13-29-17-8-6-5-7-16(17)27-28-29/h5-8,14-15,18-21,31H,4,9-13H2,1-3H3,(H,26,32)/t15-,18-,19+,20+,21?,25?/m1/s1
• InChIKey: KOQRMNNDWIGYLZ-ALUBUWPPSA-N
• XLogP: 0.85
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751498) is ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-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](CO)CC(C)C)C(C(=O)NCn3nnc4ccccc43)C23CC[C@H]1O3.

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

The InChIKey is KOQRMNNDWIGYLZ-ALUBUWPPSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-4-35-24(34)19-18-9-10-25(36-18)20(19)23(33)30(15(12-31)11-14(2)3)21(25)22(32)26-13-29-17-8-6-5-7-16(17)27-28-29/h5-8,14-15,18-21,31H,4,9-13H2,1-3H3,(H,26,32)/t15-,18-,19+,20+,21?,25?/m1/s1.

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

ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).