(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane

C13H24N2 — CID 99737653

IUPAC(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane
SMILESC1CNC[C@H](C[C@@H]2CN3CCC2CC3)C1
InChIInChI=1S/C13H24N2/c1-2-11(9-14-5-1)8-13-10-15-6-3-12(13)4-7-15/h11-14H,1-10H2/t11-,13+/m0/s1
InChIKeyDXBDJDMVMPNVIN-WCQYABFASA-N
MW208.35 g/mol
LogP1.72
Rot. Bonds2

About (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane

(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 99737653) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane
PubChem CID99737653
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane
SMILESC1CNC[C@H](C[C@@H]2CN3CCC2CC3)C1
InChIInChI=1S/C13H24N2/c1-2-11(9-14-5-1)8-13-10-15-6-3-12(13)4-7-15/h11-14H,1-10H2/t11-,13+/m0/s1
InChIKeyDXBDJDMVMPNVIN-WCQYABFASA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(piperidin-4-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 86262815
(3R)-3-(cyclopentylmethyl)piperidine
CID 94379259
2-(piperidin-3-ylmethyl)cyclohexan-1-ol
CID 84733525
3-[(1-methylpyrrolidin-2-yl)methyl]piperidine
CID 82601495
3-[[3-(oxan-4-yl)pyrrolidin-1-yl]methyl]piperidine
CID 120849762
(3S)-1-[2-[(3S)-piperidin-3-yl]ethyl]pyrrolidin-3-ol
CID 86323422
piperidin-3-ylmethanol
CID 161361606
3-(1-methylpyrrolidin-3-yl)piperidine
CID 82413007
2-[4-(2-piperidin-3-ylethyl)piperazin-1-yl]ethanol
CID 53408974
piperidin-3-ylmethanamine;trihydrochloride
CID 69122569
(3S)-3-(cyclohexylmethyl)pyrrolidine
CID 86324106
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 79187862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane (CID 99737653) is (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane is C1CNC[C@H](C[C@@H]2CN3CCC2CC3)C1.
What is the InChIKey of (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is DXBDJDMVMPNVIN-WCQYABFASA-N. The full InChI is InChI=1S/C13H24N2/c1-2-11(9-14-5-1)8-13-10-15-6-3-12(13)4-7-15/h11-14H,1-10H2/t11-,13+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane?
(3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 208.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-piperidin-3-yl]methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 99737653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).