(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane

C26H52N2 — CID 158042044

IUPAC(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane
SMILESC.CC(C)[C@@H]1C2CCC(CC2)N1C(C)C.CC(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(C)C
InChIInChI=1S/C13H25N.C12H23N.CH4/c1-9(2)13-11-5-7-12(8-6-11)14(13)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;/h9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3;1H4/t11?,12?,13-;10-,11+,12+;/m10./s1
InChIKeyFILWEQLAPQNZRC-VNKSFHOZSA-N
MW392.72 g/mol
LogP6.83
Rot. Bonds4

About (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane

(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane (PubChem CID 158042044) has the molecular formula C26H52N2 and a molecular weight of 392.72 g/mol. Its IUPAC name is (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane.

Molecular Properties

Compound Name(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane
PubChem CID158042044
Molecular FormulaC26H52N2
Molecular Weight392.72 g/mol
Exact Mass392.41
IUPAC Name(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane
SMILESC.CC(C)[C@@H]1C2CCC(CC2)N1C(C)C.CC(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(C)C
InChIInChI=1S/C13H25N.C12H23N.CH4/c1-9(2)13-11-5-7-12(8-6-11)14(13)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;/h9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3;1H4/t11?,12?,13-;10-,11+,12+;/m10./s1
InChIKeyFILWEQLAPQNZRC-VNKSFHOZSA-N
XLogP6.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane?
The IUPAC name of (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane (CID 158042044) is (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane.
What is the SMILES notation for (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane?
The canonical SMILES for (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane is C.CC(C)[C@@H]1C2CCC(CC2)N1C(C)C.CC(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(C)C.
What is the InChIKey of (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane?
The InChIKey is FILWEQLAPQNZRC-VNKSFHOZSA-N. The full InChI is InChI=1S/C13H25N.C12H23N.CH4/c1-9(2)13-11-5-7-12(8-6-11)14(13)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;/h9-13H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3;1H4/t11?,12?,13-;10-,11+,12+;/m10./s1.
What are the key properties of (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane?
(1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane has a molecular weight of 392.72 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane;(3R)-2,3-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;methane is sourced from PubChem (CID 158042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).