4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C13H15BrN2O4 — CID 107517226

IUPAC4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ncccc1Br
InChIInChI=1S/C13H15BrN2O4/c14-9-2-1-5-15-10(9)11(17)16-8-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,16,17)(H,18,19)
InChIKeyKSHZELOZBGZAHD-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.46
Rot. Bonds4

About 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 107517226) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID107517226
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ncccc1Br
InChIInChI=1S/C13H15BrN2O4/c14-9-2-1-5-15-10(9)11(17)16-8-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,16,17)(H,18,19)
InChIKeyKSHZELOZBGZAHD-UHFFFAOYSA-N
XLogP1.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543159
4-[[(2-quinolin-8-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 120543383
3-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]pyridine-2-carboxamide
CID 107526326
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
3-bromo-N-(2-morpholin-4-yl-2-oxoethyl)pyridine-2-carboxamide
CID 166178525
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
4-[[(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543413
4-[(1-quinolin-8-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 167751846
4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid
CID 79424956

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 107517226) is 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ncccc1Br.
What is the InChIKey of 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is KSHZELOZBGZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-2-1-5-15-10(9)11(17)16-8-13(12(18)19)3-6-20-7-4-13/h1-2,5H,3-4,6-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 107517226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).