tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate

C15H23NO6 — CID 10870707

IUPACtert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate
SMILESCC(=O)OCC1(COC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-11(17)20-9-15(10-21-12(2)18)7-6-8-16(15)13(19)22-14(3,4)5/h6-7H,8-10H2,1-5H3
InChIKeyVAEOWFJUBHGBBY-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate

tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 10870707) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate
PubChem CID10870707
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate
SMILESCC(=O)OCC1(COC(C)=O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-11(17)20-9-15(10-21-12(2)18)7-6-8-16(15)13(19)22-14(3,4)5/h6-7H,8-10H2,1-5H3
InChIKeyVAEOWFJUBHGBBY-UHFFFAOYSA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
tert-butyl 2-(hydroxymethyl)-2-(methoxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 155970431
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205
1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 169131288
1,1-Dimethylethyl (4S)-2,2-dimethyl-4-(1Z)-1-propen-1-yl-3-oxazolidinecarboxylate
CID 11107506
1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 10707091
1-O-tert-butyl 5-O,5-O'-dimethyl 2H-pyrrole-1,5,5-tricarboxylate
CID 11822200
tert-butyl (2R)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 49788165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate (CID 10870707) is tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate is CC(=O)OCC1(COC(C)=O)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is VAEOWFJUBHGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-11(17)20-9-15(10-21-12(2)18)7-6-8-16(15)13(19)22-14(3,4)5/h6-7H,8-10H2,1-5H3.
What are the key properties of tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate?
tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10870707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).