[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C16H18FNO3 — CID 102786921

IUPAC[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCO)c(F)c2)C1CO
InChIInChI=1S/C16H18FNO3/c1-11-6-7-18(15(11)10-20)16(21)13-5-4-12(3-2-8-19)14(17)9-13/h4-5,9,11,15,19-20H,6-8,10H2,1H3
InChIKeyQDFSTKYFBDRBMO-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.01
Rot. Bonds2

About [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102786921) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102786921
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCO)c(F)c2)C1CO
InChIInChI=1S/C16H18FNO3/c1-11-6-7-18(15(11)10-20)16(21)13-5-4-12(3-2-8-19)14(17)9-13/h4-5,9,11,15,19-20H,6-8,10H2,1H3
InChIKeyQDFSTKYFBDRBMO-UHFFFAOYSA-N
XLogP1.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.01
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

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550641
2,3-dihydro-1H-indol-6-yl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102780631
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102786921) is [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2ccc(C#CCO)c(F)c2)C1CO.
What is the InChIKey of [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is QDFSTKYFBDRBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11-6-7-18(15(11)10-20)16(21)13-5-4-12(3-2-8-19)14(17)9-13/h4-5,9,11,15,19-20H,6-8,10H2,1H3.
What are the key properties of [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 291.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102786921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).