benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate

C34H46N4O8S — CID 87387040

About benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate

benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 87387040) has the molecular formula C34H46N4O8S and a molecular weight of 670.83 g/mol. Its IUPAC name is benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 87387040
• Molecular Formula: C34H46N4O8S
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.30
• IUPAC Name: benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)CC(OS(C)(=O)=O)C2CCN(C(=O)OCc3ccccc3)CC2)cn1
• InChI: InChI=1S/C34H46N4O8S/c1-34(2,3)45-32(40)36-26-18-27-11-12-28(19-26)38(27)31-13-10-25(21-35-31)29(39)20-30(46-47(4,42)43)24-14-16-37(17-15-24)33(41)44-22-23-8-6-5-7-9-23/h5-10,13,21,24,26-28,30H,11-12,14-20,22H2,1-4H3,(H,36,40)
• InChIKey: ZYPIRRRJNFZQEW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate (CID 87387040) is benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)CC(OS(C)(=O)=O)C2CCN(C(=O)OCc3ccccc3)CC2)cn1.

What is the InChIKey of benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is ZYPIRRRJNFZQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8S/c1-34(2,3)45-32(40)36-26-18-27-11-12-28(19-26)38(27)31-13-10-25(21-35-31)29(39)20-30(46-47(4,42)43)24-14-16-37(17-15-24)33(41)44-22-23-8-6-5-7-9-23/h5-10,13,21,24,26-28,30H,11-12,14-20,22H2,1-4H3,(H,36,40).

What are the key properties of benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate?

benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1-methylsulfonyloxy-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 87387040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).