3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

C21H33N3 — CID 161164754

IUPAC3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(c1ccccc1C1CCCN1C(C)(C)C)C2
InChIInChI=1S/C21H33N3/c1-21(2,3)24-13-7-10-20(24)18-8-5-6-9-19(18)23-14-16-11-12-17(15-23)22(16)4/h5-6,8-9,16-17,20H,7,10-15H2,1-4H3
InChIKeyJRRFMAVIYNDWOQ-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.90
Rot. Bonds2

About 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 161164754) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID161164754
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(c1ccccc1C1CCCN1C(C)(C)C)C2
InChIInChI=1S/C21H33N3/c1-21(2,3)24-13-7-10-20(24)18-8-5-6-9-19(18)23-14-16-11-12-17(15-23)22(16)4/h5-6,8-9,16-17,20H,7,10-15H2,1-4H3
InChIKeyJRRFMAVIYNDWOQ-UHFFFAOYSA-N
XLogP3.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 161164754) is 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is CN1C2CCC1CN(c1ccccc1C1CCCN1C(C)(C)C)C2.
What is the InChIKey of 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is JRRFMAVIYNDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-21(2,3)24-13-7-10-20(24)18-8-5-6-9-19(18)23-14-16-11-12-17(15-23)22(16)4/h5-6,8-9,16-17,20H,7,10-15H2,1-4H3.
What are the key properties of 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 327.52 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 161164754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).