1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole

C22H42N2 — CID 144648592

IUPAC1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole
SMILESCC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1
InChIInChI=1S/C12H23N.C10H19N/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11/h8-9H,1-7H3;6-7H,8H2,1-5H3
InChIKeyPEIDAMLZXORZCO-UHFFFAOYSA-N
MW334.59 g/mol
LogP6.06
Rot. Bonds

About 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole

1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole (PubChem CID 144648592) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole.

Molecular Properties

Compound Name1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole
PubChem CID144648592
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole
SMILESCC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1
InChIInChI=1S/C12H23N.C10H19N/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11/h8-9H,1-7H3;6-7H,8H2,1-5H3
InChIKeyPEIDAMLZXORZCO-UHFFFAOYSA-N
XLogP6.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole 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 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole?
The IUPAC name of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole (CID 144648592) is 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole.
What is the SMILES notation for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole?
The canonical SMILES for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole is CC(C)(C)N1C=CC(C)(C)C1(C)C.CC1(C)C=CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole?
The InChIKey is PEIDAMLZXORZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C10H19N/c1-10(2,3)13-9-8-11(4,5)12(13,6)7;1-9(2,3)11-7-6-10(4,5)8-11/h8-9H,1-7H3;6-7H,8H2,1-5H3.
What are the key properties of 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole?
1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole has a molecular weight of 334.59 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dimethyl-2H-pyrrole;1-tert-butyl-2,2,3,3-tetramethylpyrrole is sourced from PubChem (CID 144648592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).