tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane

C64H90N4O12 — CID 158258052

About tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane

tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane (PubChem CID 158258052) has the molecular formula C64H90N4O12 and a molecular weight of 1107.44 g/mol. Its IUPAC name is tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane
• PubChem CID: 158258052
• Molecular Formula: C64H90N4O12
• Molecular Weight: 1107.44 g/mol
• Exact Mass: 1106.66
• IUPAC Name: tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane
• SMILES: C.C.CC(C)(C)OC(=O)Nc1ccc(CC(=O)/C=C/[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.CC(C)(C)OC(=O)Nc1ccc(CC(=O)CC[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H42N2O6.C31H40N2O6.2CH4/c2*1-29(2,3)38-27(35)32-23-16-14-21(15-17-23)20-24(34)18-19-25-26(22-12-10-9-11-13-22)37-31(7,8)33(25)28(36)39-30(4,5)6;;/h9-17,25-26H,18-20H2,1-8H3,(H,32,35);9-19,25-26H,20H2,1-8H3,(H,32,35);2*1H4/b;19-18+;;/t2*25-,26-;;/m11../s1
• InChIKey: GHNIKXMACWHNMP-QLLQXJCQSA-N
• XLogP: 15.13
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.44
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane?

The IUPAC name of tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane (CID 158258052) is tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane.

What is the SMILES notation for tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane?

The canonical SMILES for tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane is C.C.CC(C)(C)OC(=O)Nc1ccc(CC(=O)/C=C/[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.CC(C)(C)OC(=O)Nc1ccc(CC(=O)CC[C@@H]2[C@@H](c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane?

The InChIKey is GHNIKXMACWHNMP-QLLQXJCQSA-N. The full InChI is InChI=1S/C31H42N2O6.C31H40N2O6.2CH4/c2*1-29(2,3)38-27(35)32-23-16-14-21(15-17-23)20-24(34)18-19-25-26(22-12-10-9-11-13-22)37-31(7,8)33(25)28(36)39-30(4,5)6;;/h9-17,25-26H,18-20H2,1-8H3,(H,32,35);9-19,25-26H,20H2,1-8H3,(H,32,35);2*1H4/b;19-18+;;/t2*25-,26-;;/m11../s1.

What are the key properties of tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane?

tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane has a molecular weight of 1107.44 g/mol, XLogP of 15.13, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5R)-2,2-dimethyl-4-[(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobut-1-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5R)-2,2-dimethyl-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxobutyl]-5-phenyl-1,3-oxazolidine-3-carboxylate;methane is sourced from PubChem (CID 158258052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).