tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate

C11H19NO2 — CID 155054391

IUPACtert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h6,9H,7H2,1-5H3
InChIKeyQAPQDDMHSBNTJN-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.92
Rot. Bonds

About tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 155054391) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID155054391
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h6,9H,7H2,1-5H3
InChIKeyQAPQDDMHSBNTJN-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate (CID 155054391) is tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate is CC1=CCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is QAPQDDMHSBNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h6,9H,7H2,1-5H3.
What are the key properties of tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).