(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol

C12H17NO — CID 138966395

IUPAC(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol
SMILESC#C/C=C\[C@@H]1C[C@@H](O)[C@@H]2CCCCN12
InChIInChI=1S/C12H17NO/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(10)11/h1,3,6,10-12,14H,4-5,7-9H2/b6-3-/t10-,11+,12-/m1/s1
InChIKeyMDYJKDYIURLOSU-MSHFUPFYSA-N
MW191.27 g/mol
LogP1.16
Rot. Bonds1

About (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol

(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol (PubChem CID 138966395) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol.

Molecular Properties

Compound Name(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol
PubChem CID138966395
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol
SMILESC#C/C=C\[C@@H]1C[C@@H](O)[C@@H]2CCCCN12
InChIInChI=1S/C12H17NO/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(10)11/h1,3,6,10-12,14H,4-5,7-9H2/b6-3-/t10-,11+,12-/m1/s1
InChIKeyMDYJKDYIURLOSU-MSHFUPFYSA-N
XLogP1.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol?
The IUPAC name of (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol (CID 138966395) is (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol.
What is the SMILES notation for (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol?
The canonical SMILES for (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol is C#C/C=C\[C@@H]1C[C@@H](O)[C@@H]2CCCCN12.
What is the InChIKey of (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol?
The InChIKey is MDYJKDYIURLOSU-MSHFUPFYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(10)11/h1,3,6,10-12,14H,4-5,7-9H2/b6-3-/t10-,11+,12-/m1/s1.
What are the key properties of (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol?
(1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol has a molecular weight of 191.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8aS)-3-[(Z)-but-1-en-3-ynyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol is sourced from PubChem (CID 138966395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).