1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate

C28H48N2O10 — CID 159035115

About 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 159035115) has the molecular formula C28H48N2O10 and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 159035115
• Molecular Formula: C28H48N2O10
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.33
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)C1(CCC=O)CCCN1C(=O)OC(C)(C)C.COC(=O)C1(CCCO)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO5.C14H23NO5/c2*1-13(2,3)20-12(18)15-9-5-7-14(15,8-6-10-16)11(17)19-4/h16H,5-10H2,1-4H3;10H,5-9H2,1-4H3
• InChIKey: JVJCLPAZBMFSKI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 148.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate (CID 159035115) is 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CCC=O)CCCN1C(=O)OC(C)(C)C.COC(=O)C1(CCCO)CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is JVJCLPAZBMFSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5.C14H23NO5/c2*1-13(2,3)20-12(18)15-9-5-7-14(15,8-6-10-16)11(17)19-4/h16H,5-10H2,1-4H3;10H,5-9H2,1-4H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 572.70 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 159035115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).