1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate

C14H23NO4 — CID 10707091

IUPAC1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)OC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)18-11(16)14(6)8-7-9-15(14)12(17)19-13(3,4)5/h7-8,10H,9H2,1-6H3
InChIKeyLKGNITLYFDOZED-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds2

About 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate (PubChem CID 10707091) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
PubChem CID10707091
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCC(C)OC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)18-11(16)14(6)8-7-9-15(14)12(17)19-13(3,4)5/h7-8,10H,9H2,1-6H3
InChIKeyLKGNITLYFDOZED-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
1-[(tert-butoxy)carbonyl]-2-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 10489473
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-tert-butyl 2-methyl 2-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 10198668
1-Tert-butyl 2-methyl 2-methyl-1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 154814228
1-[(tert-butoxy)carbonyl]-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole-2-carboxylicacid
CID 155858778
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205
1-(tert-Butyl) 2-methyl (S)-4-fluoro-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 166466462
1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 169131288
1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate
CID 11822200

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate (CID 10707091) is 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate is CC(C)OC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is LKGNITLYFDOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(2)18-11(16)14(6)8-7-9-15(14)12(17)19-13(3,4)5/h7-8,10H,9H2,1-6H3.
What are the key properties of 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10707091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).