3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid

C13H15Br2NO4S — CID 107949209

IUPAC3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C13H15Br2NO4S/c14-10-7-9(12(15)21-10)13(19)16-4-1-8(2-5-16)20-6-3-11(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyMGRXHXVTUXXXLR-UHFFFAOYSA-N
MW441.14 g/mol
LogP3.37
Rot. Bonds5

About 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 107949209) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID107949209
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C13H15Br2NO4S/c14-10-7-9(12(15)21-10)13(19)16-4-1-8(2-5-16)20-6-3-11(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyMGRXHXVTUXXXLR-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
CID 107949003
3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871552
3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63871391
(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
3-[1-(2-chlorofuran-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 106683480
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
CID 114021251
3-[1-(3-chlorobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63877037
1-(2,5-dibromothiophene-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107965214
3-[1-(furan-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875477

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid (CID 107949209) is 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is MGRXHXVTUXXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c14-10-7-9(12(15)21-10)13(19)16-4-1-8(2-5-16)20-6-3-11(17)18/h7-8H,1-6H2,(H,17,18).
What are the key properties of 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 441.14 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 107949209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).