methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H35NO4 — CID 101470986

About methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 101470986) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 101470986
• Molecular Formula: C23H35NO4
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.26
• IUPAC Name: methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
• SMILES: CCCC[C@]12CC[C@H](N1)[C@@H]([C@H](C)COCc1ccccc1)[C@@H](O)[C@H]2C(=O)OC
• InChI: InChI=1S/C23H35NO4/c1-4-5-12-23-13-11-18(24-23)19(21(25)20(23)22(26)27-3)16(2)14-28-15-17-9-7-6-8-10-17/h6-10,16,18-21,24-25H,4-5,11-15H2,1-3H3/t16-,18+,19-,20+,21-,23-/m1/s1
• InChIKey: YWAREYZMZAQMEF-JSZXQWNOSA-N
• XLogP: 3.30
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 101470986) is methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCC[C@]12CC[C@H](N1)[C@@H]([C@H](C)COCc1ccccc1)[C@@H](O)[C@H]2C(=O)OC.

What is the InChIKey of methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is YWAREYZMZAQMEF-JSZXQWNOSA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-5-12-23-13-11-18(24-23)19(21(25)20(23)22(26)27-3)16(2)14-28-15-17-9-7-6-8-10-17/h6-10,16,18-21,24-25H,4-5,11-15H2,1-3H3/t16-,18+,19-,20+,21-,23-/m1/s1.

What are the key properties of methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?

methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R,4R,5S)-1-butyl-3-hydroxy-4-[(2S)-1-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 101470986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).