1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid

C12H13Br2NO3S — CID 113354342

IUPAC1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H13Br2NO3S/c1-12(11(17)18)2-4-15(5-3-12)10(16)7-6-8(13)19-9(7)14/h6H,2-5H2,1H3,(H,17,18)
InChIKeyLAJACDNGVWRRJD-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.60
Rot. Bonds2

About 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid

1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 113354342) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID113354342
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H13Br2NO3S/c1-12(11(17)18)2-4-15(5-3-12)10(16)7-6-8(13)19-9(7)14/h6H,2-5H2,1H3,(H,17,18)
InChIKeyLAJACDNGVWRRJD-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55178525
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 106500274
3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
CID 107949003
1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
1-(3,5-dihydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 107702562
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
(2,5-dibromothiophen-3-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 103878368
4-methyl-1-(thiadiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 55176600

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid (CID 113354342) is 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is LAJACDNGVWRRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-12(11(17)18)2-4-15(5-3-12)10(16)7-6-8(13)19-9(7)14/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 411.12 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 113354342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).