(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid

C12H14BrNO3S — CID 79982145

IUPAC(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC[C@H]2C(=O)O)sc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-6-9(18-10(7)13)11(15)14-5-3-2-4-8(14)12(16)17/h6,8H,2-5H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyDWSUMTCVFSPLFR-QMMMGPOBSA-N
MW332.22 g/mol
LogP2.90
Rot. Bonds2

About (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 79982145) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID79982145
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC[C@H]2C(=O)O)sc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-6-9(18-10(7)13)11(15)14-5-3-2-4-8(14)12(16)17/h6,8H,2-5H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyDWSUMTCVFSPLFR-QMMMGPOBSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
1-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-2-carboxamide
CID 79997413
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
CID 120684604
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 79982145) is (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid is Cc1cc(C(=O)N2CCCC[C@H]2C(=O)O)sc1Br.
What is the InChIKey of (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is DWSUMTCVFSPLFR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7-6-9(18-10(7)13)11(15)14-5-3-2-4-8(14)12(16)17/h6,8H,2-5H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 79982145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).