(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid

C13H12BrFN2O3 — CID 118167838

IUPAC(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C13H12BrFN2O3/c14-9-1-2-11(8(5-9)6-16)20-12-3-4-17(13(18)19)7-10(12)15/h1-2,5,10,12H,3-4,7H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyXBPJLBDLYSQBBS-PWSUYJOCSA-N
MW343.15 g/mol
LogP2.79
Rot. Bonds2

About (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 118167838) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
PubChem CID118167838
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCN(C(=O)O)C[C@H]1F
InChIInChI=1S/C13H12BrFN2O3/c14-9-1-2-11(8(5-9)6-16)20-12-3-4-17(13(18)19)7-10(12)15/h1-2,5,10,12H,3-4,7H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyXBPJLBDLYSQBBS-PWSUYJOCSA-N
XLogP2.79
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylic acid
CID 51049655
1-[3-(4-Bromo-2-methyl-phenoxy)propyl]piperidine
CID 71592562
4-(4-Cyano-2-fluorophenoxy)piperidine-1-carboxylic acid
CID 23087181
2-[4-Bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid
CID 67294197
3-[2-[4-Bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
CID 67294269
Tert-butyl 4-(2-(4-bromo-2-(trifluoromethyl)phenoxy)ethyl)piperidine-1-carboxylate
CID 67294273
1,1-Dimethylethyl 4-(2-cyano-4-fluorophenoxy)-1-piperidinecarboxylate
CID 68506006
5-Bromo-2-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)benzonitrile
CID 90017625
5-Bromo-2-((1-(2-ethyl-2-fluorobutyl)piperidin-4-yl)methoxy)benzonitrile
CID 90018816
Tert-butyl 4-[1-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 117899968
Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 117913974
(3S,4R)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 118167681

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid (CID 118167838) is (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid is N#Cc1cc(Br)ccc1O[C@H]1CCN(C(=O)O)C[C@H]1F.
What is the InChIKey of (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is XBPJLBDLYSQBBS-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c14-9-1-2-11(8(5-9)6-16)20-12-3-4-17(13(18)19)7-10(12)15/h1-2,5,10,12H,3-4,7H2,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 343.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 118167838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).