1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid

C13H17BrN2O3S — CID 114425618

IUPAC1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCc2cc(Br)cs2)C(C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-8-2-3-16(11(4-8)12(17)18)13(19)15-6-10-5-9(14)7-20-10/h5,7-8,11H,2-4,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyXOGJRDPDDDBAOZ-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.91
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid

1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114425618) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114425618
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCc2cc(Br)cs2)C(C(=O)O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-8-2-3-16(11(4-8)12(17)18)13(19)15-6-10-5-9(14)7-20-10/h5,7-8,11H,2-4,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyXOGJRDPDDDBAOZ-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 114425482
4-methyl-1-(propylcarbamoyl)piperidine-2-carboxylic acid
CID 114422022
1-[(4-fluorophenyl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425178
4-methyl-1-(pyridin-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 114425193
4-methyl-1-(pentylcarbamoyl)piperidine-2-carboxylic acid
CID 114425136
1-(3,3-dimethylbutylcarbamoyl)-4-methylpiperidine-2-carboxylic acid
CID 114426023
1-(3-aminopropylcarbamoyl)-4-methylpiperidine-2-carboxylic acid
CID 114425520
(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125149797
4-methyl-1-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 106404318
2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
4-methyl-1-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]piperidine-2-carboxylic acid
CID 102907114
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114092399

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid (CID 114425618) is 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)NCc2cc(Br)cs2)C(C(=O)O)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is XOGJRDPDDDBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8-2-3-16(11(4-8)12(17)18)13(19)15-6-10-5-9(14)7-20-10/h5,7-8,11H,2-4,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid?
1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114425618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).