benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate

C29H35N3O8 — CID 22377094

About benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate

benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate (PubChem CID 22377094) has the molecular formula C29H35N3O8 and a molecular weight of 553.61 g/mol. Its IUPAC name is benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
• PubChem CID: 22377094
• Molecular Formula: C29H35N3O8
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.24
• IUPAC Name: benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(N2CC(C(=O)N3CCC(OC(=O)OCc4ccccc4)CC3)OC2=O)cc1
• InChI: InChI=1S/C29H35N3O8/c1-29(2,3)40-26(34)30-17-20-9-11-22(12-10-20)32-18-24(39-27(32)35)25(33)31-15-13-23(14-16-31)38-28(36)37-19-21-7-5-4-6-8-21/h4-12,23-24H,13-19H2,1-3H3,(H,30,34)
• InChIKey: QJBTYGXFFYPGRR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?

The IUPAC name of benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate (CID 22377094) is benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate.

What is the SMILES notation for benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?

The canonical SMILES for benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate is CC(C)(C)OC(=O)NCc1ccc(N2CC(C(=O)N3CCC(OC(=O)OCc4ccccc4)CC3)OC2=O)cc1.

What is the InChIKey of benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?

The InChIKey is QJBTYGXFFYPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8/c1-29(2,3)40-26(34)30-17-20-9-11-22(12-10-20)32-18-24(39-27(32)35)25(33)31-15-13-23(14-16-31)38-28(36)37-19-21-7-5-4-6-8-21/h4-12,23-24H,13-19H2,1-3H3,(H,30,34).

What are the key properties of benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate?

benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate has a molecular weight of 553.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 22377094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).