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

C14H23NO4 — CID 58263205

IUPACditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7-8,10H,9H2,1-6H3/t10-/m0/s1
InChIKeyGAXNYSOIKJPUQC-JTQLQIEISA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds1

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

ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 58263205) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID58263205
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7-8,10H,9H2,1-6H3/t10-/m0/s1
InChIKeyGAXNYSOIKJPUQC-JTQLQIEISA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 58263205) is ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is GAXNYSOIKJPUQC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)18-11(16)10-8-7-9-15(10)12(17)19-14(4,5)6/h7-8,10H,9H2,1-6H3/t10-/m0/s1.
What are the key properties of ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 58263205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).