2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid

C13H16BrNO3S — CID 63379605

IUPAC2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S/c1-7(2)15-11(16)6-3-8(13(17)18)12(15)9-4-5-10(14)19-9/h4-5,7-8,12H,3,6H2,1-2H3,(H,17,18)
InChIKeyUWCIBQNGKWFSKJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.28
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid

2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 63379605) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID63379605
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S/c1-7(2)15-11(16)6-3-8(13(17)18)12(15)9-4-5-10(14)19-9/h4-5,7-8,12H,3,6H2,1-2H3,(H,17,18)
InChIKeyUWCIBQNGKWFSKJ-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-2-(5-methylthiophen-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 63379529
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 81160397
3-(5-bromothiophen-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488378
2-[4-(5-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]cyclopropane-1-carboxylic acid
CID 116979765
2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid
CID 102844511
lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate
CID 172858770
2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 83240953
2-(2-cyclopropylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79972285
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
4-(5-bromothiophen-2-yl)piperidine-1-carboxylic acid
CID 66867881
2-(4-bromophenyl)-1-cyclopropyl-6-oxopiperidine-3-carboxylic acid
CID 63379117
3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
CID 102844496

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (CID 63379605) is 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is CC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UWCIBQNGKWFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-7(2)15-11(16)6-3-8(13(17)18)12(15)9-4-5-10(14)19-9/h4-5,7-8,12H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63379605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).