(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane

C13H24N2 — CID 11031061

IUPAC(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESC[C@H]1CC[C@H](C)N1C[C@@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H24N2/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-,13-/m0/s1
InChIKeyXOGBLUXGPIDYQR-WJTVCTBASA-N
MW208.35 g/mol
LogP2.00
Rot. Bonds2

About (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane

(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 11031061) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID11031061
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane
SMILESC[C@H]1CC[C@H](C)N1C[C@@H]1N[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H24N2/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-,13-/m0/s1
InChIKeyXOGBLUXGPIDYQR-WJTVCTBASA-N
XLogP2.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane (CID 11031061) is (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane is C[C@H]1CC[C@H](C)N1C[C@@H]1N[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is XOGBLUXGPIDYQR-WJTVCTBASA-N. The full InChI is InChI=1S/C13H24N2/c1-9-3-4-10(2)15(9)8-13-11-5-6-12(7-11)14-13/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane?
(1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 208.35 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 11031061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).