[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H27NO6 — CID 8848063

About [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8848063) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 8848063
• Molecular Formula: C22H27NO6
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.18
• IUPAC Name: [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
• InChI: InChI=1S/C22H27NO6/c1-28-22(27)18(10-14-6-3-2-4-7-14)23-19(24)13-29-21(26)17-11-15-8-5-9-16(12-17)20(15)25/h2-4,6-7,15-18H,5,8-13H2,1H3,(H,23,24)/t15-,16+,17?,18-/m0/s1
• InChIKey: AUUMCOZWBKOMOT-WFFDWFOESA-N
• XLogP: 1.83
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 8848063) is [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O.

What is the InChIKey of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is AUUMCOZWBKOMOT-WFFDWFOESA-N. The full InChI is InChI=1S/C22H27NO6/c1-28-22(27)18(10-14-6-3-2-4-7-14)23-19(24)13-29-21(26)17-11-15-8-5-9-16(12-17)20(15)25/h2-4,6-7,15-18H,5,8-13H2,1H3,(H,23,24)/t15-,16+,17?,18-/m0/s1.

What are the key properties of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8848063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).