(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C21H41N3 — CID 135165025

IUPAC(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCN1CCC(CN2C[C@H]3C[C@@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C21H41N3/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6/h17-19H,7-16H2,1-6H3/t18-,19-/m1/s1
InChIKeyRZVXFOCDTYZWPA-RTBURBONSA-N
MW335.58 g/mol
LogP3.69
Rot. Bonds4

About (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 135165025) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID135165025
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCN1CCC(CN2C[C@H]3C[C@@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C21H41N3/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6/h17-19H,7-16H2,1-6H3/t18-,19-/m1/s1
InChIKeyRZVXFOCDTYZWPA-RTBURBONSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 135165025) is (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)CCN1CCC(CN2C[C@H]3C[C@@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RZVXFOCDTYZWPA-RTBURBONSA-N. The full InChI is InChI=1S/C21H41N3/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6/h17-19H,7-16H2,1-6H3/t18-,19-/m1/s1.
What are the key properties of (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 335.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 135165025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).