2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid

C13H15BrN2O5 — CID 119214702

IUPAC2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2c[nH]c(=O)c(Br)c2)CCOCC1
InChIInChI=1S/C13H15BrN2O5/c14-9-5-8(7-15-12(9)20)11(19)16-13(6-10(17)18)1-3-21-4-2-13/h5,7H,1-4,6H2,(H,15,20)(H,16,19)(H,17,18)
InChIKeyHLOOUZBCSWAQSS-UHFFFAOYSA-N
MW359.18 g/mol
LogP0.89
Rot. Bonds4

About 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214702) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119214702
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2c[nH]c(=O)c(Br)c2)CCOCC1
InChIInChI=1S/C13H15BrN2O5/c14-9-5-8(7-15-12(9)20)11(19)16-13(6-10(17)18)1-3-21-4-2-13/h5,7H,1-4,6H2,(H,15,20)(H,16,19)(H,17,18)
InChIKeyHLOOUZBCSWAQSS-UHFFFAOYSA-N
XLogP0.89
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 120521397
1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176410
2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214818
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 120521387
2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215448
1-[[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544269
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid (CID 119214702) is 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2c[nH]c(=O)c(Br)c2)CCOCC1.
What is the InChIKey of 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is HLOOUZBCSWAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-9-5-8(7-15-12(9)20)11(19)16-13(6-10(17)18)1-3-21-4-2-13/h5,7H,1-4,6H2,(H,15,20)(H,16,19)(H,17,18).
What are the key properties of 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 359.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).