(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol

C12H17NO — CID 163188785

IUPAC(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol
SMILESC/C=C/C=C1\C=C[C@H]2NCCC[C@@]12O
InChIInChI=1S/C12H17NO/c1-2-3-5-10-6-7-11-12(10,14)8-4-9-13-11/h2-3,5-7,11,13-14H,4,8-9H2,1H3/b3-2+,10-5+/t11-,12-/m1/s1
InChIKeyAHOGYJASUMLRRS-SWCRGTKHSA-N
MW191.27 g/mol
LogP1.54
Rot. Bonds1

About (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol

(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol (PubChem CID 163188785) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol.

Molecular Properties

Compound Name(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol
PubChem CID163188785
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol
SMILESC/C=C/C=C1\C=C[C@H]2NCCC[C@@]12O
InChIInChI=1S/C12H17NO/c1-2-3-5-10-6-7-11-12(10,14)8-4-9-13-11/h2-3,5-7,11,13-14H,4,8-9H2,1H3/b3-2+,10-5+/t11-,12-/m1/s1
InChIKeyAHOGYJASUMLRRS-SWCRGTKHSA-N
XLogP1.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol?
The IUPAC name of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol (CID 163188785) is (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol.
What is the SMILES notation for (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol?
The canonical SMILES for (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol is C/C=C/C=C1\C=C[C@H]2NCCC[C@@]12O.
What is the InChIKey of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol?
The InChIKey is AHOGYJASUMLRRS-SWCRGTKHSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-5-10-6-7-11-12(10,14)8-4-9-13-11/h2-3,5-7,11,13-14H,4,8-9H2,1H3/b3-2+,10-5+/t11-,12-/m1/s1.
What are the key properties of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol?
(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol has a molecular weight of 191.27 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol is sourced from PubChem (CID 163188785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).