1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid

C13H13BrFNO4 — CID 119251432

IUPAC1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C13H13BrFNO4/c14-9-5-8(6-10(15)7-9)11(17)16-3-1-13(20,2-4-16)12(18)19/h5-7,20H,1-4H2,(H,18,19)
InChIKeyPTJBRWSINQDYFT-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid

1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251432) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251432
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C13H13BrFNO4/c14-9-5-8(6-10(15)7-9)11(17)16-3-1-13(20,2-4-16)12(18)19/h5-7,20H,1-4H2,(H,18,19)
InChIKeyPTJBRWSINQDYFT-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405959
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46472827
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
CID 110629427
(3-aminoazetidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 65244996
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 55216485
(3-bromo-5-fluorophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55706709
2-[1-(3-bromo-5-fluorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869208
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250771
(3-aminopyrrolidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 62067197

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid (CID 119251432) is 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid is O=C(c1cc(F)cc(Br)c1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is PTJBRWSINQDYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c14-9-5-8(6-10(15)7-9)11(17)16-3-1-13(20,2-4-16)12(18)19/h5-7,20H,1-4H2,(H,18,19).
What are the key properties of 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 346.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).