(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane

C13H19N — CID 70131256

IUPAC(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESC1=CCC(CN2[C@@H]3CCC[C@H]2CC3)=C1
InChIInChI=1S/C13H19N/c1-2-5-11(4-1)10-14-12-6-3-7-13(14)9-8-12/h1-2,4,12-13H,3,5-10H2/t12-,13+
InChIKeyJPKJDOHLYPDYKE-BETUJISGSA-N
MW189.30 g/mol
LogP2.89
Rot. Bonds2

About (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 70131256) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID70131256
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESC1=CCC(CN2[C@@H]3CCC[C@H]2CC3)=C1
InChIInChI=1S/C13H19N/c1-2-5-11(4-1)10-14-12-6-3-7-13(14)9-8-12/h1-2,4,12-13H,3,5-10H2/t12-,13+
InChIKeyJPKJDOHLYPDYKE-BETUJISGSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5S)-8-[(2-fluorocyclohexa-2,4-dien-1-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 144347641
(3R,8R)-6-methyl-3-[(1E,3E)-penta-1,3-dienyl]-2,3,5,8-tetrahydro-1H-pyrrolizine
CID 101415671
8-Methyl-3-propylidene-8-azabicyclo[3.2.1]octane
CID 20594127
3-Cyclopenta-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036103
(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine
CID 66612926
2-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine
CID 68312159
1-(1,2-Dihydropentalen-1-yl)piperidine
CID 68744909
(1S,5R)-1-cyclopenta-1,3-dien-1-yl-8-methyl-8-azabicyclo[3.2.1]octane
CID 70131757
3-Cyclopenta-1,3-dien-1-yl-8-methyl-8-azabicyclo[3.2.1]octane
CID 70131758
1-(Cyclohexa-1,5-dien-1-ylmethyl)-2-ethylpiperidine
CID 87890572
(2S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine
CID 88277069
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrrolidine
CID 89042044

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 70131256) is (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane is C1=CCC(CN2[C@@H]3CCC[C@H]2CC3)=C1.
What is the InChIKey of (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is JPKJDOHLYPDYKE-BETUJISGSA-N. The full InChI is InChI=1S/C13H19N/c1-2-5-11(4-1)10-14-12-6-3-7-13(14)9-8-12/h1-2,4,12-13H,3,5-10H2/t12-,13+.
What are the key properties of (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 189.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(cyclopenta-1,3-dien-1-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 70131256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).