1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid

C13H13BrFNO3 — CID 107948932

IUPAC1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO3/c14-9-5-3-4-8(11(9)15)12(17)16-7-2-1-6-10(16)13(18)19/h3-5,10H,1-2,6-7H2,(H,18,19)
InChIKeyNZCIFWQPBGOHHZ-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.67
Rot. Bonds2

About 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid

1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid (PubChem CID 107948932) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
PubChem CID107948932
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO3/c14-9-5-3-4-8(11(9)15)12(17)16-7-2-1-6-10(16)13(18)19/h3-5,10H,1-2,6-7H2,(H,18,19)
InChIKeyNZCIFWQPBGOHHZ-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
[2-(2-aminoethyl)piperidin-1-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956136
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2R)-1-(quinoxaline-5-carbonyl)piperidine-2-carboxylic acid
CID 104614152
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-(2-bromobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041349

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid (CID 107948932) is 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is NZCIFWQPBGOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-9-5-3-4-8(11(9)15)12(17)16-7-2-1-6-10(16)13(18)19/h3-5,10H,1-2,6-7H2,(H,18,19).
What are the key properties of 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid?
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107948932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).