(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane

C16H30N2 — CID 176841722

IUPAC(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@H]2C[C@@H]1CN2CC1CCCCC1
InChIInChI=1S/C16H30N2/c1-16(2,3)18-12-14-9-15(18)11-17(14)10-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyNXLJNEPXPIJSKY-HUUCEWRRSA-N
MW250.43 g/mol
LogP3.12
Rot. Bonds2

About (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176841722) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176841722
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@H]2C[C@@H]1CN2CC1CCCCC1
InChIInChI=1S/C16H30N2/c1-16(2,3)18-12-14-9-15(18)11-17(14)10-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyNXLJNEPXPIJSKY-HUUCEWRRSA-N
XLogP3.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 176841722) is (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@H]2C[C@@H]1CN2CC1CCCCC1.
What is the InChIKey of (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NXLJNEPXPIJSKY-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H30N2/c1-16(2,3)18-12-14-9-15(18)11-17(14)10-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 250.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).