2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid

C15H16FNO2 — CID 87216734

IUPAC2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
SMILESC#CCC1CCN(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C15H16FNO2/c1-2-3-11-8-9-17(15(18)19)14(10-11)12-4-6-13(16)7-5-12/h1,4-7,11,14H,3,8-10H2,(H,18,19)
InChIKeyHQHKWABNMSQECJ-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.28
Rot. Bonds2

About 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid

2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid (PubChem CID 87216734) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
PubChem CID87216734
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
SMILESC#CCC1CCN(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C15H16FNO2/c1-2-3-11-8-9-17(15(18)19)14(10-11)12-4-6-13(16)7-5-12/h1,4-7,11,14H,3,8-10H2,(H,18,19)
InChIKeyHQHKWABNMSQECJ-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.28
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

2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
CID 135283990
4-(difluoromethoxy)-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 135338215
(2R)-2-(4-fluorophenyl)-4-hydroxyiminopiperidine-1-carboxylic acid
CID 173168868
(2S)-2-(4-methoxycarbonylphenyl)-4-(2-oxoethyl)piperidine-1-carboxylic acid
CID 175559055
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
CID 174054519
2-(4-tert-butylphenyl)piperidine-1,4-dicarboxylic acid
CID 66732406
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
2-(cyclopropylmethylsulfanyl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 135105038
(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 118089137
cyclopropyl-[4-[(2R)-2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl]methanone
CID 97149488
(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
CID 175559040

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid (CID 87216734) is 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid is C#CCC1CCN(C(=O)O)C(c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The InChIKey is HQHKWABNMSQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-2-3-11-8-9-17(15(18)19)14(10-11)12-4-6-13(16)7-5-12/h1,4-7,11,14H,3,8-10H2,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87216734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).