[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H17FN2O2 — CID 61409951

IUPAC[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1cc(F)ccc1C(=O)N1CCCC1CO
InChIInChI=1S/C15H17FN2O2/c16-12-5-6-14(11(9-12)3-1-7-17)15(20)18-8-2-4-13(18)10-19/h5-6,9,13,19H,2,4,7-8,10,17H2
InChIKeyBUCNIRAOZFSYGU-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.73
Rot. Bonds2

About [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 61409951) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID61409951
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1cc(F)ccc1C(=O)N1CCCC1CO
InChIInChI=1S/C15H17FN2O2/c16-12-5-6-14(11(9-12)3-1-7-17)15(20)18-8-2-4-13(18)10-19/h5-6,9,13,19H,2,4,7-8,10,17H2
InChIKeyBUCNIRAOZFSYGU-UHFFFAOYSA-N
XLogP0.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
(2,3-dimethylpiperidin-1-yl)-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124182
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(3-methylmorpholin-4-yl)methanone
CID 60822242
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 61409951) is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is NCC#Cc1cc(F)ccc1C(=O)N1CCCC1CO.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BUCNIRAOZFSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-12-5-6-14(11(9-12)3-1-7-17)15(20)18-8-2-4-13(18)10-19/h5-6,9,13,19H,2,4,7-8,10,17H2.
What are the key properties of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 276.31 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 61409951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).