(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile

C10H19N3 — CID 89081107

IUPAC(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile
SMILESC[C@@H]1CN(C(C)(C)C)CCN1C#N
InChIInChI=1S/C10H19N3/c1-9-7-13(10(2,3)4)6-5-12(9)8-11/h9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyXVBQRGWAPKNOFP-SECBINFHSA-N
MW181.28 g/mol
LogP1.27
Rot. Bonds

About (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile

(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile (PubChem CID 89081107) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile.

Molecular Properties

Compound Name(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile
PubChem CID89081107
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile
SMILESC[C@@H]1CN(C(C)(C)C)CCN1C#N
InChIInChI=1S/C10H19N3/c1-9-7-13(10(2,3)4)6-5-12(9)8-11/h9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyXVBQRGWAPKNOFP-SECBINFHSA-N
XLogP1.27
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile?
The IUPAC name of (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile (CID 89081107) is (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile.
What is the SMILES notation for (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile?
The canonical SMILES for (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile is C[C@@H]1CN(C(C)(C)C)CCN1C#N.
What is the InChIKey of (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile?
The InChIKey is XVBQRGWAPKNOFP-SECBINFHSA-N. The full InChI is InChI=1S/C10H19N3/c1-9-7-13(10(2,3)4)6-5-12(9)8-11/h9H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile?
(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile is sourced from PubChem (CID 89081107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).