1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile

C15H28N2 — CID 126492643

IUPAC1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CCC1CC(C#N)CN1C(C)(C)C
InChIInChI=1S/C15H28N2/c1-14(2,3)8-7-13-9-12(10-16)11-17(13)15(4,5)6/h12-13H,7-9,11H2,1-6H3
InChIKeyCPLNWHKWDFRLFP-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.83
Rot. Bonds2

About 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile

1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile (PubChem CID 126492643) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile
PubChem CID126492643
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CCC1CC(C#N)CN1C(C)(C)C
InChIInChI=1S/C15H28N2/c1-14(2,3)8-7-13-9-12(10-16)11-17(13)15(4,5)6/h12-13H,7-9,11H2,1-6H3
InChIKeyCPLNWHKWDFRLFP-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile (CID 126492643) is 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile is CC(C)(C)CCC1CC(C#N)CN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile?
The InChIKey is CPLNWHKWDFRLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-14(2,3)8-7-13-9-12(10-16)11-17(13)15(4,5)6/h12-13H,7-9,11H2,1-6H3.
What are the key properties of 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile?
1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile has a molecular weight of 236.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(3,3-dimethylbutyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 126492643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).