3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid

C13H16BrNO3S — CID 62217831

IUPAC3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H16BrNO3S/c14-11-7-10(8-19-11)13(18)15-5-3-9(4-6-15)1-2-12(16)17/h7-9H,1-6H2,(H,16,17)
InChIKeyNXGCJVPELOPKBI-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.23
Rot. Bonds4

About 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid

3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid (PubChem CID 62217831) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid
PubChem CID62217831
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C13H16BrNO3S/c14-11-7-10(8-19-11)13(18)15-5-3-9(4-6-15)1-2-12(16)17/h7-9H,1-6H2,(H,16,17)
InChIKeyNXGCJVPELOPKBI-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-3-yl)-(4-propylpiperidin-1-yl)methanone
CID 62204901
[4-(aminomethyl)piperidin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 103805374
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
2-[1-(5-bromothiophene-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603552
(5-bromothiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581702
(3-aminopyrrolidin-1-yl)-(5-bromothiophen-3-yl)methanone;hydrochloride
CID 119483030
(5-bromothiophen-3-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60954681
N-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]benzamide
CID 39698292
3-[1-(2-bromo-4-chlorobenzoyl)piperidin-4-yl]propanoic acid
CID 107986609
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490
(5-bromothiophen-3-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43647141
(5-bromothiophen-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403242

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid (CID 62217831) is 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid?
The InChIKey is NXGCJVPELOPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-11-7-10(8-19-11)13(18)15-5-3-9(4-6-15)1-2-12(16)17/h7-9H,1-6H2,(H,16,17).
What are the key properties of 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid?
3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid has a molecular weight of 346.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).