1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid

C13H16BrNO3S — CID 114085190

IUPAC1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCC1(C)CCCN(C(=O)c2csc(Br)c2)C1C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-13(2)4-3-5-15(10(13)12(17)18)11(16)8-6-9(14)19-7-8/h6-7,10H,3-5H2,1-2H3,(H,17,18)
InChIKeyJDNWONLNFDMVAX-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.23
Rot. Bonds2

About 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid

1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid (PubChem CID 114085190) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
PubChem CID114085190
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCC1(C)CCCN(C(=O)c2csc(Br)c2)C1C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-13(2)4-3-5-15(10(13)12(17)18)11(16)8-6-9(14)19-7-8/h6-7,10H,3-5H2,1-2H3,(H,17,18)
InChIKeyJDNWONLNFDMVAX-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid with MolForge

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Related Compounds

1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 114085166
1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55178525
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
3,3-dimethyl-1-(1H-pyrazole-5-carbonyl)piperidine-2-carboxylic acid
CID 114085024
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-bromothiophen-3-yl)methanone
CID 93344066
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
(5-bromothiophen-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43424620
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid (CID 114085190) is 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid is CC1(C)CCCN(C(=O)c2csc(Br)c2)C1C(=O)O.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
The InChIKey is JDNWONLNFDMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-13(2)4-3-5-15(10(13)12(17)18)11(16)8-6-9(14)19-7-8/h6-7,10H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114085190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).