benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H32N2O6 — CID 13006163

About benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 13006163) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 13006163
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H32N2O6/c1-24(2,3)33-22(29)26-19-14-10-9-13-18(19)21(28)20-16-32-25(4,5)27(20)23(30)31-15-17-11-7-6-8-12-17/h6-14,20-21,28H,15-16H2,1-5H3,(H,26,29)/t20-,21-/m1/s1
• InChIKey: YEXUURYXXXAUMO-NHCUHLMSSA-N
• XLogP: 4.84
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 13006163) is benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is YEXUURYXXXAUMO-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-24(2,3)33-22(29)26-19-14-10-9-13-18(19)21(28)20-16-32-25(4,5)27(20)23(30)31-15-17-11-7-6-8-12-17/h6-14,20-21,28H,15-16H2,1-5H3,(H,26,29)/t20-,21-/m1/s1.

What are the key properties of benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 13006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).