[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C29H42N2O3 — CID 14945800

About [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14945800) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 14945800
• Molecular Formula: C29H42N2O3
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.32
• IUPAC Name: [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)C[C@@H]([C@@H](C)OC(=O)N1C(C)(C)COC1(C)C)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H42N2O3/c1-22(2)18-26(23(3)34-27(32)31-28(4,5)21-33-29(31,6)7)30(19-24-14-10-8-11-15-24)20-25-16-12-9-13-17-25/h8-17,22-23,26H,18-21H2,1-7H3/t23-,26+/m1/s1
• InChIKey: PTNDUDOCIATQER-BVAGGSTKSA-N
• XLogP: 6.48
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 14945800) is [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC(C)C[C@@H]([C@@H](C)OC(=O)N1C(C)(C)COC1(C)C)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is PTNDUDOCIATQER-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-22(2)18-26(23(3)34-27(32)31-28(4,5)21-33-29(31,6)7)30(19-24-14-10-8-11-15-24)20-25-16-12-9-13-17-25/h8-17,22-23,26H,18-21H2,1-7H3/t23-,26+/m1/s1.

What are the key properties of [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14945800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).