ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate

C15H25NO5 — CID 86715156

IUPACditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)11-8-7-10(9-17)16(11)13(19)21-15(4,5)6/h9-11H,7-8H2,1-6H3/t10?,11-/m0/s1
InChIKeyWGWIXAXTDKJQAS-DTIOYNMSSA-N
MW299.37 g/mol
LogP2.30
Rot. Bonds2

About ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate (PubChem CID 86715156) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate
PubChem CID86715156
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nameditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)11-8-7-10(9-17)16(11)13(19)21-15(4,5)6/h9-11H,7-8H2,1-6H3/t10?,11-/m0/s1
InChIKeyWGWIXAXTDKJQAS-DTIOYNMSSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate (CID 86715156) is ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate?
The InChIKey is WGWIXAXTDKJQAS-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)20-12(18)11-8-7-10(9-17)16(11)13(19)21-15(4,5)6/h9-11H,7-8H2,1-6H3/t10?,11-/m0/s1.
What are the key properties of ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-formylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 86715156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).