Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate

C₂₂H₃₃NO₄ — CID 134905839

About Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate

Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (PubChem CID 134905839) has the molecular formula C₂₂H₃₃NO₄ and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.

Molecular Properties

• Compound Name: Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
• PubChem CID: 134905839
• Molecular Formula: C₂₂H₃₃NO₄
• Molecular Weight: 375.51 g/mol
• Exact Mass: 375.24
• IUPAC Name: methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
• SMILES: COC(=O)C[C@@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)C(C)(C)OC1(C)C
• InChI: InChI=1S/C22H33NO4/c1-15(13-19(24)26-7)16(2)20(25)23-18(14-17-11-9-8-10-12-17)21(3,4)27-22(23,5)6/h8-12,15-16,18H,13-14H2,1-7H3/t15-,16-,18+/m1/s1
• InChIKey: VJKGRIQKKBOQMT-NUJGCVRESA-N
• XLogP: 3.81
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?

The IUPAC name of Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate (CID 134905839) is methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate.

What is the SMILES notation for Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?

The canonical SMILES for Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is COC(=O)C[C@@H](C)[C@@H](C)C(=O)N1[C@@H](Cc2ccccc2)C(C)(C)OC1(C)C.

What is the InChIKey of Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?

The InChIKey is VJKGRIQKKBOQMT-NUJGCVRESA-N. The full InChI is InChI=1S/C22H33NO4/c1-15(13-19(24)26-7)16(2)20(25)23-18(14-17-11-9-8-10-12-17)21(3,4)27-22(23,5)6/h8-12,15-16,18H,13-14H2,1-7H3/t15-,16-,18+/m1/s1.

What are the key properties of Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate?

Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate has a molecular weight of 375.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 134905839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134905839 — identifiers, structure, computed properties (public domain)

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