1-tert-butyl-3-methylpyrrolidine-3-carbonitrile

C10H18N2 — CID 129119605

IUPAC1-tert-butyl-3-methylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(C(C)(C)C)C1
InChIInChI=1S/C10H18N2/c1-9(2,3)12-6-5-10(4,7-11)8-12/h5-6,8H2,1-4H3
InChIKeyWLOAPLVWIORTOC-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.02
Rot. Bonds

About 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile

1-tert-butyl-3-methylpyrrolidine-3-carbonitrile (PubChem CID 129119605) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-methylpyrrolidine-3-carbonitrile
PubChem CID129119605
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-tert-butyl-3-methylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(C(C)(C)C)C1
InChIInChI=1S/C10H18N2/c1-9(2,3)12-6-5-10(4,7-11)8-12/h5-6,8H2,1-4H3
InChIKeyWLOAPLVWIORTOC-UHFFFAOYSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile (CID 129119605) is 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile is CC1(C#N)CCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile?
The InChIKey is WLOAPLVWIORTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-9(2,3)12-6-5-10(4,7-11)8-12/h5-6,8H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylpyrrolidine-3-carbonitrile?
1-tert-butyl-3-methylpyrrolidine-3-carbonitrile has a molecular weight of 166.27 g/mol, XLogP of 2.02, 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-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 129119605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).