Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C₂₈H₄₃NO₅ — CID 154413305

About Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 154413305) has the molecular formula C₂₈H₄₃NO₅ and a molecular weight of 473.65 g/mol. Its IUPAC name is benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
• PubChem CID: 154413305
• Molecular Formula: C₂₈H₄₃NO₅
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.31
• IUPAC Name: benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)C(CC1CCCCC1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C
• InChI: InChI=1S/C28H43NO5/c1-20(2)16-24-25(18-23(26(30)32-5)17-21-12-8-6-9-13-21)34-28(3,4)29(24)27(31)33-19-22-14-10-7-11-15-22/h7,10-11,14-15,20-21,23-25H,6,8-9,12-13,16-19H2,1-5H3/t23?,24-,25-/m0/s1
• InChIKey: GJQPBBXSHNASRV-DJHGOXGWSA-N
• XLogP: 6.32
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?

The IUPAC name of Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 154413305) is benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is COC(=O)C(CC1CCCCC1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C.

What is the InChIKey of Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?

The InChIKey is GJQPBBXSHNASRV-DJHGOXGWSA-N. The full InChI is InChI=1S/C28H43NO5/c1-20(2)16-24-25(18-23(26(30)32-5)17-21-12-8-6-9-13-21)34-28(3,4)29(24)27(31)33-19-22-14-10-7-11-15-22/h7,10-11,14-15,20-21,23-25H,6,8-9,12-13,16-19H2,1-5H3/t23?,24-,25-/m0/s1.

What are the key properties of Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?

Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (4S,5S)-5-[2-(cyclohexylmethyl)-3-methoxy-3-oxopropyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154413305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154413305 — identifiers, structure, computed properties (public domain)

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