(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile

C11H20N2 — CID 171748472

IUPAC(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C#N)CCN1C(C)(C)C
InChIInChI=1S/C11H20N2/c1-9-7-10(8-12)5-6-13(9)11(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyXBBKHNTZNMJVKA-ZJUUUORDSA-N
MW180.29 g/mol
LogP2.41
Rot. Bonds

About (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile

(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile (PubChem CID 171748472) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
PubChem CID171748472
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C#N)CCN1C(C)(C)C
InChIInChI=1S/C11H20N2/c1-9-7-10(8-12)5-6-13(9)11(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyXBBKHNTZNMJVKA-ZJUUUORDSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile?
The IUPAC name of (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile (CID 171748472) is (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile.
What is the SMILES notation for (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile?
The canonical SMILES for (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile is C[C@@H]1C[C@@H](C#N)CCN1C(C)(C)C.
What is the InChIKey of (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile?
The InChIKey is XBBKHNTZNMJVKA-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-7-10(8-12)5-6-13(9)11(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile?
(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile has a molecular weight of 180.29 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 171748472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).