(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C16H19N — CID 132541243

IUPAC(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC(#C[C@H]1CC[C@H]2CCCCN21)c1ccccc1
InChIInChI=1S/C16H19N/c1-2-6-14(7-3-1)9-10-16-12-11-15-8-4-5-13-17(15)16/h1-3,6-7,15-16H,4-5,8,11-13H2/t15-,16+/m1/s1
InChIKeyZMVAHGAENISEMA-CVEARBPZSA-N
MW225.34 g/mol
LogP3.06
Rot. Bonds

About (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 132541243) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID132541243
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC(#C[C@H]1CC[C@H]2CCCCN21)c1ccccc1
InChIInChI=1S/C16H19N/c1-2-6-14(7-3-1)9-10-16-12-11-15-8-4-5-13-17(15)16/h1-3,6-7,15-16H,4-5,8,11-13H2/t15-,16+/m1/s1
InChIKeyZMVAHGAENISEMA-CVEARBPZSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Related Compounds

(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623
(6R,8aS)-6-(2-phenylethynyl)-2-pyrazin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 69120548
2-phenylethynylcyclooctane
CID 71426639
1-cyclononyl-2-phenylsulfanylazonane
CID 70505831
3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile
CID 69251074
(3S)-3-ethynyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 18396254
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
2-phenyl-3-[4-[2-[4-(3-phenyl-2,3-diazabicyclo[2.2.2]octan-2-yl)phenyl]ethynyl]phenyl]-2,3-diazabicyclo[2.2.2]octane
CID 101473928
1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 11565609
4-(2-bromophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 15599085
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine
CID 46177168

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 132541243) is (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is C(#C[C@H]1CC[C@H]2CCCCN21)c1ccccc1.
What is the InChIKey of (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is ZMVAHGAENISEMA-CVEARBPZSA-N. The full InChI is InChI=1S/C16H19N/c1-2-6-14(7-3-1)9-10-16-12-11-15-8-4-5-13-17(15)16/h1-3,6-7,15-16H,4-5,8,11-13H2/t15-,16+/m1/s1.
What are the key properties of (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 225.34 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-(2-phenylethynyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 132541243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).