tert-butyl 2-formylpyrrole-1-carboxylate

C10H13NO3 — CID 5057005

IUPACtert-butyl 2-formylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C=O
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3
InChIKeyNSHLHMBABZKJHP-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl 2-formylpyrrole-1-carboxylate

tert-butyl 2-formylpyrrole-1-carboxylate (PubChem CID 5057005) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is tert-butyl 2-formylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formylpyrrole-1-carboxylate
PubChem CID5057005
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nametert-butyl 2-formylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C=O
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3
InChIKeyNSHLHMBABZKJHP-UHFFFAOYSA-N
XLogP2.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-formylpyrrole-1-carboxylate (CID 5057005) is tert-butyl 2-formylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-formylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1C=O.
What is the InChIKey of tert-butyl 2-formylpyrrole-1-carboxylate?
The InChIKey is NSHLHMBABZKJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-formylpyrrole-1-carboxylate?
tert-butyl 2-formylpyrrole-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formylpyrrole-1-carboxylate is sourced from PubChem (CID 5057005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).