4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole

C12H19N — CID 158423196

IUPAC4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole
SMILESCC1=C(C(C)(C)C)C(C2CC2)=NC1
InChIInChI=1S/C12H19N/c1-8-7-13-11(9-5-6-9)10(8)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyHASVWQGXRPNIOQ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds1

About 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole

4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole (PubChem CID 158423196) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole
PubChem CID158423196
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole
SMILESCC1=C(C(C)(C)C)C(C2CC2)=NC1
InChIInChI=1S/C12H19N/c1-8-7-13-11(9-5-6-9)10(8)12(2,3)4/h9H,5-7H2,1-4H3
InChIKeyHASVWQGXRPNIOQ-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole
CID 147086642
4-tert-butyl-3,5-dimethyl-2H-pyrrole
CID 58186510
2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrole
CID 59435177
4-(2,2-dimethylpropyl)-3,5-dimethyl-2H-pyrrole
CID 68011809
5-ethyl-3-methyl-4-propan-2-yl-2H-pyrrole
CID 118344870
3,5-diethyl-4-propan-2-yl-2H-pyrrole
CID 118344871
3,5-dimethyl-4-(2-methylpropyl)-2H-pyrrole
CID 118424970
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
CID 118941247
4-tert-butyl-3,5-dicyclopropyl-2H-pyrrole
CID 118941248
3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole
CID 123570059
N-ethyl-3,4-dimethyl-1-(2-methylcyclopropyl)pent-3-en-2-imine
CID 123822144
5-[2-(4,4-dimethylpent-1-en-2-yl)cyclopropyl]-3-methyl-2H-pyrrole
CID 129025353

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole?
The IUPAC name of 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole (CID 158423196) is 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole is CC1=C(C(C)(C)C)C(C2CC2)=NC1.
What is the InChIKey of 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole?
The InChIKey is HASVWQGXRPNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-8-7-13-11(9-5-6-9)10(8)12(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole?
4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole is sourced from PubChem (CID 158423196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).