(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

C12H14BrNO3S — CID 122115284

IUPAC(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-8(12(16)17)3-2-5-14(7)11(15)10-9(13)4-6-18-10/h4,6-8H,2-3,5H2,1H3,(H,16,17)/t7-,8-/m1/s1
InChIKeyZERHILPHUQAXIC-HTQZYQBOSA-N
MW332.22 g/mol
LogP2.84
Rot. Bonds2

About (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115284) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122115284
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-8(12(16)17)3-2-5-14(7)11(15)10-9(13)4-6-18-10/h4,6-8H,2-3,5H2,1H3,(H,16,17)/t7-,8-/m1/s1
InChIKeyZERHILPHUQAXIC-HTQZYQBOSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
(2R)-1-(3-bromothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79034454
(3-bromothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261291
1-(3-ethylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364426
1-(3-bromothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 63374706
1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083668
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103715039
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105257
(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787597

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122115284) is (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1sccc1Br.
What is the InChIKey of (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is ZERHILPHUQAXIC-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7-8(12(16)17)3-2-5-14(7)11(15)10-9(13)4-6-18-10/h4,6-8H,2-3,5H2,1H3,(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).