5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid

C17H16BrNO5 — CID 120551559

IUPAC5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Oc3cccc(Br)c3)CC2)o1
InChIInChI=1S/C17H16BrNO5/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(24-14)17(21)22/h1-5,10,12H,6-9H2,(H,21,22)
InChIKeyCBNUPBKNPMPVKD-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.42
Rot. Bonds4

About 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid

5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid (PubChem CID 120551559) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
PubChem CID120551559
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Oc3cccc(Br)c3)CC2)o1
InChIInChI=1S/C17H16BrNO5/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(24-14)17(21)22/h1-5,10,12H,6-9H2,(H,21,22)
InChIKeyCBNUPBKNPMPVKD-UHFFFAOYSA-N
XLogP3.42
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
5-[4-(3-bromophenoxy)piperidin-1-yl]-3-methyl-5-oxopentanoic acid
CID 132972568
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55773113
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
2-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869212
(5-bromofuran-2-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566406
(5-bromothiophen-3-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60954681
[4-(aminomethyl)phenyl]-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290330
5-(4-propan-2-ylpiperidine-1-carbonyl)furan-2-carboxylic acid
CID 113354315
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid (CID 120551559) is 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC(Oc3cccc(Br)c3)CC2)o1.
What is the InChIKey of 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid?
The InChIKey is CBNUPBKNPMPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c18-11-2-1-3-13(10-11)23-12-6-8-19(9-7-12)16(20)14-4-5-15(24-14)17(21)22/h1-5,10,12H,6-9H2,(H,21,22).
What are the key properties of 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid?
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 120551559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).