1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid

C12H13BrN2O3 — CID 120514918

IUPAC1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccncc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-7-14-5-4-8(9)11(16)15-6-2-1-3-10(15)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
InChIKeyMBIRPEMMAAKMEW-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.92
Rot. Bonds2

About 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid

1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid (PubChem CID 120514918) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
PubChem CID120514918
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccncc1Br
InChIInChI=1S/C12H13BrN2O3/c13-9-7-14-5-4-8(9)11(16)15-6-2-1-3-10(15)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
InChIKeyMBIRPEMMAAKMEW-UHFFFAOYSA-N
XLogP1.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
(2S)-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81446552
4-(3-bromopyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 120521701
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755
(3-bromo-4-pyridinyl)-piperidin-1-ylmethanone
CID 130772047
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid (CID 120514918) is 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1ccncc1Br.
What is the InChIKey of 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is MBIRPEMMAAKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-7-14-5-4-8(9)11(16)15-6-2-1-3-10(15)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18).
What are the key properties of 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid?
1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 120514918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).