[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H17FN2O2 — CID 61409993

IUPAC[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(F)c(C(=O)N2CCCC2CO)c1
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-11(3-1-7-17)9-13(14)15(20)18-8-2-4-12(18)10-19/h5-6,9,12,19H,2,4,7-8,10,17H2
InChIKeySDQIDWKARDNTJN-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.73
Rot. Bonds2

About [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 61409993) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID61409993
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(F)c(C(=O)N2CCCC2CO)c1
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-11(3-1-7-17)9-13(14)15(20)18-8-2-4-12(18)10-19/h5-6,9,12,19H,2,4,7-8,10,17H2
InChIKeySDQIDWKARDNTJN-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'}

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Related Compounds

[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409951
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 61409993) is [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is NCC#Cc1ccc(F)c(C(=O)N2CCCC2CO)c1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SDQIDWKARDNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-6-5-11(3-1-7-17)9-13(14)15(20)18-8-2-4-12(18)10-19/h5-6,9,12,19H,2,4,7-8,10,17H2.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[5-(3-aminoprop-1-ynyl)-2-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 [5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 61409993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).