benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H41N3O5 — CID 171328280

About benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171328280) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171328280
• Molecular Formula: C27H41N3O5
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.30
• IUPAC Name: benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NCCC2(O)C[C@H]3CC[C@@H](C2)N3C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C27H41N3O5/c1-26(2,3)35-24(31)29-15-11-21(12-16-29)28-14-13-27(33)17-22-9-10-23(18-27)30(22)25(32)34-19-20-7-5-4-6-8-20/h4-8,21-23,28,33H,9-19H2,1-3H3/t22-,23+,27?
• InChIKey: BJVRCTVFNSNROR-APBVPVKBSA-N
• XLogP: 4.06
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171328280) is benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCC2(O)C[C@H]3CC[C@@H](C2)N3C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BJVRCTVFNSNROR-APBVPVKBSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-26(2,3)35-24(31)29-15-11-21(12-16-29)28-14-13-27(33)17-22-9-10-23(18-27)30(22)25(32)34-19-20-7-5-4-6-8-20/h4-8,21-23,28,33H,9-19H2,1-3H3/t22-,23+,27?.

What are the key properties of benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171328280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).