5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine

C17H21N — CID 130318480

IUPAC5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine
SMILESCC(C)(C)c1cccc(-c2ccc3n2CCC3)c1
InChIInChI=1S/C17H21N/c1-17(2,3)14-7-4-6-13(12-14)16-10-9-15-8-5-11-18(15)16/h4,6-7,9-10,12H,5,8,11H2,1-3H3
InChIKeyCEXMWPRAUDTQNT-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.40
Rot. Bonds1

About 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine

5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine (PubChem CID 130318480) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine.

Molecular Properties

Compound Name5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine
PubChem CID130318480
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine
SMILESCC(C)(C)c1cccc(-c2ccc3n2CCC3)c1
InChIInChI=1S/C17H21N/c1-17(2,3)14-7-4-6-13(12-14)16-10-9-15-8-5-11-18(15)16/h4,6-7,9-10,12H,5,8,11H2,1-3H3
InChIKeyCEXMWPRAUDTQNT-UHFFFAOYSA-N
XLogP4.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine?
The IUPAC name of 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine (CID 130318480) is 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine.
What is the SMILES notation for 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine?
The canonical SMILES for 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine is CC(C)(C)c1cccc(-c2ccc3n2CCC3)c1.
What is the InChIKey of 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine?
The InChIKey is CEXMWPRAUDTQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-17(2,3)14-7-4-6-13(12-14)16-10-9-15-8-5-11-18(15)16/h4,6-7,9-10,12H,5,8,11H2,1-3H3.
What are the key properties of 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine?
5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine has a molecular weight of 239.36 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenyl)-2,3-dihydro-1H-pyrrolizine is sourced from PubChem (CID 130318480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).