[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H16FNO3 — CID 115966487

IUPAC[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1C#CCO)N1CCC(CO)C1
InChIInChI=1S/C15H16FNO3/c16-13-4-3-12(2-1-7-18)14(8-13)15(20)17-6-5-11(9-17)10-19/h3-4,8,11,18-19H,5-7,9-10H2
InChIKeyOMJXAYWVVPIMMW-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.62
Rot. Bonds2

About [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 115966487) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID115966487
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1C#CCO)N1CCC(CO)C1
InChIInChI=1S/C15H16FNO3/c16-13-4-3-12(2-1-7-18)14(8-13)15(20)17-6-5-11(9-17)10-19/h3-4,8,11,18-19H,5-7,9-10H2
InChIKeyOMJXAYWVVPIMMW-UHFFFAOYSA-N
XLogP0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.62
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

azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60817544
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
(2,4-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62331676
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
(5-fluoro-2-hydroxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 115299319

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 115966487) is [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(F)ccc1C#CCO)N1CCC(CO)C1.
What is the InChIKey of [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OMJXAYWVVPIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-4-3-12(2-1-7-18)14(8-13)15(20)17-6-5-11(9-17)10-19/h3-4,8,11,18-19H,5-7,9-10H2.
What are the key properties of [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 277.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 115966487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).