1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate

C11H17NO4 — CID 10421270

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyYDQDZLXTPXNOKO-QMMMGPOBSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 10421270) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID10421270
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyYDQDZLXTPXNOKO-QMMMGPOBSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
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 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 10421270) is 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is YDQDZLXTPXNOKO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 10421270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).