1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine

C18H25N — CID 155934457

IUPAC1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine
SMILESCCCCC[C@@H](C#Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H25N/c1-2-3-5-12-18(19-15-8-9-16-19)14-13-17-10-6-4-7-11-17/h4,6-7,10-11,18H,2-3,5,8-9,12,15-16H2,1H3/t18-/m0/s1
InChIKeyWFJXAGUHADILGT-SFHVURJKSA-N
MW255.41 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine

1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine (PubChem CID 155934457) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine
PubChem CID155934457
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine
SMILESCCCCC[C@@H](C#Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H25N/c1-2-3-5-12-18(19-15-8-9-16-19)14-13-17-10-6-4-7-11-17/h4,6-7,10-11,18H,2-3,5,8-9,12,15-16H2,1H3/t18-/m0/s1
InChIKeyWFJXAGUHADILGT-SFHVURJKSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine?
The IUPAC name of 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine (CID 155934457) is 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine?
The canonical SMILES for 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine is CCCCC[C@@H](C#Cc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine?
The InChIKey is WFJXAGUHADILGT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N/c1-2-3-5-12-18(19-15-8-9-16-19)14-13-17-10-6-4-7-11-17/h4,6-7,10-11,18H,2-3,5,8-9,12,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine?
1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine has a molecular weight of 255.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-phenyloct-1-yn-3-yl]pyrrolidine is sourced from PubChem (CID 155934457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).