4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol

C17H22FNO2 — CID 64597866

IUPAC4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCOCC1CCN(Cc2ccc(F)c(C#CCCO)c2)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(12-15)11-14-5-6-17(18)16(10-14)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3
InChIKeyWZVQLRHSNULWGA-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.03
Rot. Bonds5

About 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 64597866) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID64597866
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCOCC1CCN(Cc2ccc(F)c(C#CCCO)c2)C1
InChIInChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(12-15)11-14-5-6-17(18)16(10-14)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3
InChIKeyWZVQLRHSNULWGA-UHFFFAOYSA-N
XLogP2.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 64597871
4-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 63971977
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 97320656
N-[[4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropanamine
CID 107455188
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 112646194

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 64597866) is 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol is COCC1CCN(Cc2ccc(F)c(C#CCCO)c2)C1.
What is the InChIKey of 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is WZVQLRHSNULWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-13-15-7-8-19(12-15)11-14-5-6-17(18)16(10-14)4-2-3-9-20/h5-6,10,15,20H,3,7-9,11-13H2,1H3.
What are the key properties of 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 64597866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).