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

C13H15Br2NO3S — CID 62217815

IUPAC3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NO3S/c14-9-7-10(20-12(9)15)13(19)16-6-2-1-3-8(16)4-5-11(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyMGYLUKUNWNDMDJ-UHFFFAOYSA-N
MW425.14 g/mol
LogP4.13
Rot. Bonds4

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

3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 62217815) has the molecular formula C13H15Br2NO3S and a molecular weight of 425.14 g/mol. Its IUPAC name is 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID62217815
Molecular FormulaC13H15Br2NO3S
Molecular Weight425.14 g/mol
Exact Mass422.91
IUPAC Name3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NO3S/c14-9-7-10(20-12(9)15)13(19)16-6-2-1-3-8(16)4-5-11(17)18/h7-8H,1-6H2,(H,17,18)
InChIKeyMGYLUKUNWNDMDJ-UHFFFAOYSA-N
XLogP4.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 80537519
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
3-[1-(3-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120536867
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755
3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid (CID 62217815) is 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is MGYLUKUNWNDMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3S/c14-9-7-10(20-12(9)15)13(19)16-6-2-1-3-8(16)4-5-11(17)18/h7-8H,1-6H2,(H,17,18).
What are the key properties of 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid?
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 425.14 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62217815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).