(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid

C17H18FNO2 — CID 137371958

IUPAC(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC/C1=C\C#Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-17(2)12-19(16(20)21)10-9-14(17)7-3-5-13-6-4-8-15(18)11-13/h4,6-8,11H,9-10,12H2,1-2H3,(H,20,21)/b14-7+
InChIKeyCRAVCJHHXXAYOD-VGOFMYFVSA-N
MW287.33 g/mol
LogP3.51
Rot. Bonds

About (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid

(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 137371958) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid
PubChem CID137371958
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC/C1=C\C#Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-17(2)12-19(16(20)21)10-9-14(17)7-3-5-13-6-4-8-15(18)11-13/h4,6-8,11H,9-10,12H2,1-2H3,(H,20,21)/b14-7+
InChIKeyCRAVCJHHXXAYOD-VGOFMYFVSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
CID 137371987
1-(3-chlorophenyl)-2-[(4E)-4-[3-(3-hydroxyphenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]ethanone
CID 142509071
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
3-[2-(3-fluorophenyl)ethynyl]-N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 71767410
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 164560712
1-fluoro-3-[(E)-4-methoxybut-3-en-1-ynyl]benzene
CID 84618099
cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065727
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 53384866
(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
CID 155127088

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid (CID 137371958) is (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid is CC1(C)CN(C(=O)O)CC/C1=C\C#Cc1cccc(F)c1.
What is the InChIKey of (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is CRAVCJHHXXAYOD-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-17(2)12-19(16(20)21)10-9-14(17)7-3-5-13-6-4-8-15(18)11-13/h4,6-8,11H,9-10,12H2,1-2H3,(H,20,21)/b14-7+.
What are the key properties of (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid?
(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 287.33 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 137371958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).