1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide

C16H19FN2O2 — CID 79698660

IUPAC1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H19FN2O2/c1-18-16(21)15-5-2-6-19(15)11-13-8-12(4-3-7-20)9-14(17)10-13/h8-10,15,20H,2,5-7,11H2,1H3,(H,18,21)
InChIKeyXJYLBXAUUZIBPC-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.88
Rot. Bonds3

About 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide

1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 79698660) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID79698660
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H19FN2O2/c1-18-16(21)15-5-2-6-19(15)11-13-8-12(4-3-7-20)9-14(17)10-13/h8-10,15,20H,2,5-7,11H2,1H3,(H,18,21)
InChIKeyXJYLBXAUUZIBPC-UHFFFAOYSA-N
XLogP0.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 79698660) is 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XJYLBXAUUZIBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-18-16(21)15-5-2-6-19(15)11-13-8-12(4-3-7-20)9-14(17)10-13/h8-10,15,20H,2,5-7,11H2,1H3,(H,18,21).
What are the key properties of 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide?
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 79698660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).