2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid

C13H16BrNO5 — CID 119214818

IUPAC2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(Br)oc1C(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C13H16BrNO5/c1-8-6-9(14)20-11(8)12(18)15-13(7-10(16)17)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyYMTOCQPSGYHHPP-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214818) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119214818
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(Br)oc1C(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C13H16BrNO5/c1-8-6-9(14)20-11(8)12(18)15-13(7-10(16)17)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyYMTOCQPSGYHHPP-UHFFFAOYSA-N
XLogP2.10
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
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
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215542
2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215709
2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214702
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 99578340
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
N-(1-adamantyl)-5-bromo-3-methylfuran-2-carboxamide
CID 154834349
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-[4-[(2-hydroxy-3-methoxy-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 136552793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid (CID 119214818) is 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid is Cc1cc(Br)oc1C(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is YMTOCQPSGYHHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-8-6-9(14)20-11(8)12(18)15-13(7-10(16)17)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 346.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).