tert-butyl 1H-pyrrole-2-carboxylate

C9H13NO2 — CID 15458947

IUPACtert-butyl 1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C9H13NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h4-6,10H,1-3H3
InChIKeyLGHAAAIUUYWURJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl 1H-pyrrole-2-carboxylate

tert-butyl 1H-pyrrole-2-carboxylate (PubChem CID 15458947) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is tert-butyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-pyrrole-2-carboxylate
PubChem CID15458947
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nametert-butyl 1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C9H13NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h4-6,10H,1-3H3
InChIKeyLGHAAAIUUYWURJ-UHFFFAOYSA-N
XLogP1.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1H-pyrrole-2-carboxylate (CID 15458947) is tert-butyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)c1ccc[nH]1.
What is the InChIKey of tert-butyl 1H-pyrrole-2-carboxylate?
The InChIKey is LGHAAAIUUYWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h4-6,10H,1-3H3.
What are the key properties of tert-butyl 1H-pyrrole-2-carboxylate?
tert-butyl 1H-pyrrole-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).