2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol

C16H21NO — CID 21225055

IUPAC2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol
SMILESCC(C#CC(C)(O)c1ccccc1)N1CCCC1
InChIInChI=1S/C16H21NO/c1-14(17-12-6-7-13-17)10-11-16(2,18)15-8-4-3-5-9-15/h3-5,8-9,14,18H,6-7,12-13H2,1-2H3
InChIKeyFOMPDMDFTCVZNU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds2

About 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol

2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol (PubChem CID 21225055) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol.

Molecular Properties

Compound Name2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol
PubChem CID21225055
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol
SMILESCC(C#CC(C)(O)c1ccccc1)N1CCCC1
InChIInChI=1S/C16H21NO/c1-14(17-12-6-7-13-17)10-11-16(2,18)15-8-4-3-5-9-15/h3-5,8-9,14,18H,6-7,12-13H2,1-2H3
InChIKeyFOMPDMDFTCVZNU-UHFFFAOYSA-N
XLogP2.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
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 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol?
The IUPAC name of 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol (CID 21225055) is 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol.
What is the SMILES notation for 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol?
The canonical SMILES for 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol is CC(C#CC(C)(O)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol?
The InChIKey is FOMPDMDFTCVZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-14(17-12-6-7-13-17)10-11-16(2,18)15-8-4-3-5-9-15/h3-5,8-9,14,18H,6-7,12-13H2,1-2H3.
What are the key properties of 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol?
2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol has a molecular weight of 243.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol is sourced from PubChem (CID 21225055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).