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

C22H27N5O6 — CID 23866661

About ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866661) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23866661
• Molecular Formula: C22H27N5O6
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.20
• IUPAC Name: ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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]2CCC3(O2)C(C(=O)NCn2nnc4ccccc42)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C22H27N5O6/c1-3-32-21(31)16-15-8-9-22(33-15)17(16)20(30)27(12(2)10-28)18(22)19(29)23-11-26-14-7-5-4-6-13(14)24-25-26/h4-7,12,15-18,28H,3,8-11H2,1-2H3,(H,23,29)/t12-,15+,16-,17+,18?,22?/m1/s1
• InChIKey: NVYJBCKPVRCXCI-HOSVHFALSA-N
• XLogP: -0.18
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866661) is ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-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]2CCC3(O2)C(C(=O)NCn2nnc4ccccc42)N([C@H](C)CO)C(=O)[C@H]13.

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

The InChIKey is NVYJBCKPVRCXCI-HOSVHFALSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-3-32-21(31)16-15-8-9-22(33-15)17(16)20(30)27(12(2)10-28)18(22)19(29)23-11-26-14-7-5-4-6-13(14)24-25-26/h4-7,12,15-18,28H,3,8-11H2,1-2H3,(H,23,29)/t12-,15+,16-,17+,18?,22?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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-(benzotriazol-1-ylmethylcarbamoyl)-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 457.49 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-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 23866661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).