(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane

C52H100N4 — CID 158246749

IUPAC(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)[C@@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@@H]1C[C@H]2CC[C@@H]1CN2C(C)C.CC(C)[C@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@H]1C[C@H]2CC[C@@H]1CN2C(C)C
InChIInChI=1S/4C13H25N/c4*1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4/h4*9-13H,5-8H2,1-4H3/t2*11-,12-,13+;2*11-,12-,13-/m1010/s1
InChIKeyGGFCAMDTMDRNJU-WUWSJCNXSA-N
MW781.40 g/mol
LogP12.61
Rot. Bonds8

About (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane

(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 158246749) has the molecular formula C52H100N4 and a molecular weight of 781.40 g/mol. Its IUPAC name is (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane
PubChem CID158246749
Molecular FormulaC52H100N4
Molecular Weight781.40 g/mol
Exact Mass780.79
IUPAC Name(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)[C@@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@@H]1C[C@H]2CC[C@@H]1CN2C(C)C.CC(C)[C@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@H]1C[C@H]2CC[C@@H]1CN2C(C)C
InChIInChI=1S/4C13H25N/c4*1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4/h4*9-13H,5-8H2,1-4H3/t2*11-,12-,13+;2*11-,12-,13-/m1010/s1
InChIKeyGGFCAMDTMDRNJU-WUWSJCNXSA-N
XLogP12.61
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.40
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane (CID 158246749) is (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane is CC(C)[C@@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@@H]1C[C@H]2CC[C@@H]1CN2C(C)C.CC(C)[C@H]1C[C@@H]2CC[C@H]1CN2C(C)C.CC(C)[C@H]1C[C@H]2CC[C@@H]1CN2C(C)C.
What is the InChIKey of (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is GGFCAMDTMDRNJU-WUWSJCNXSA-N. The full InChI is InChI=1S/4C13H25N/c4*1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4/h4*9-13H,5-8H2,1-4H3/t2*11-,12-,13+;2*11-,12-,13-/m1010/s1.
What are the key properties of (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane?
(1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 781.40 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1R,4S,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;(1S,4R,5S)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 158246749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).