(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid

C11H11Br2NO3S — CID 107949313

IUPAC(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO3S/c12-8-5-6(9(13)18-8)10(15)14-4-2-1-3-7(14)11(16)17/h5,7H,1-4H2,(H,16,17)/t7-/m0/s1
InChIKeyVKAPILSGQXFZEO-ZETCQYMHSA-N
MW397.09 g/mol
LogP3.35
Rot. Bonds2

About (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid (PubChem CID 107949313) has the molecular formula C11H11Br2NO3S and a molecular weight of 397.09 g/mol. Its IUPAC name is (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
PubChem CID107949313
Molecular FormulaC11H11Br2NO3S
Molecular Weight397.09 g/mol
Exact Mass394.88
IUPAC Name(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO3S/c12-8-5-6(9(13)18-8)10(15)14-4-2-1-3-7(14)11(16)17/h5,7H,1-4H2,(H,16,17)/t7-/m0/s1
InChIKeyVKAPILSGQXFZEO-ZETCQYMHSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79982145
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid (CID 107949313) is (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is VKAPILSGQXFZEO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11Br2NO3S/c12-8-5-6(9(13)18-8)10(15)14-4-2-1-3-7(14)11(16)17/h5,7H,1-4H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 397.09 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107949313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).