tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate

C39H56Cl2N2O9 — CID 160778510

About tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate

tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate (PubChem CID 160778510) has the molecular formula C39H56Cl2N2O9 and a molecular weight of 767.79 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
• PubChem CID: 160778510
• Molecular Formula: C39H56Cl2N2O9
• Molecular Weight: 767.79 g/mol
• Exact Mass: 766.34
• IUPAC Name: tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
• SMILES: CCC(O)(CC)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1.COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1
• InChI: InChI=1S/C21H32ClNO4.C18H24ClNO5/c1-6-21(25,7-2)18-13-23(19(24)27-20(3,4)5)17(14-26-18)12-15-8-10-16(22)11-9-15;1-18(2,3)25-17(22)20-10-15(16(21)23-4)24-11-14(20)9-12-5-7-13(19)8-6-12/h8-11,17-18,25H,6-7,12-14H2,1-5H3;5-8,14-15H,9-11H2,1-4H3/t17-,18+;14-,15+/m00/s1
• InChIKey: SAGPFPYAMOTULZ-WGGQDWPSSA-N
• XLogP: 7.50
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.79
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate?

The IUPAC name of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate (CID 160778510) is tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate?

The canonical SMILES for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate is CCC(O)(CC)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1.COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1.

What is the InChIKey of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate?

The InChIKey is SAGPFPYAMOTULZ-WGGQDWPSSA-N. The full InChI is InChI=1S/C21H32ClNO4.C18H24ClNO5/c1-6-21(25,7-2)18-13-23(19(24)27-20(3,4)5)17(14-26-18)12-15-8-10-16(22)11-9-15;1-18(2,3)25-17(22)20-10-15(16(21)23-4)24-11-14(20)9-12-5-7-13(19)8-6-12/h8-11,17-18,25H,6-7,12-14H2,1-5H3;5-8,14-15H,9-11H2,1-4H3/t17-,18+;14-,15+/m00/s1.

What are the key properties of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate?

tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate has a molecular weight of 767.79 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate is sourced from PubChem (CID 160778510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).