1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid

C15H20BrNO3S — CID 106741887

IUPAC1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C15H20BrNO3S/c1-10-9-11(15(19)20)7-8-17(10)14(18)4-2-3-12-5-6-13(16)21-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyXIFOZFWDUVZVLZ-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.55
Rot. Bonds5

About 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid

1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741887) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106741887
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C15H20BrNO3S/c1-10-9-11(15(19)20)7-8-17(10)14(18)4-2-3-12-5-6-13(16)21-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyXIFOZFWDUVZVLZ-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
CID 119437402
1-(4-amino-2-methylpiperidin-1-yl)-2-(5-bromothiophen-2-yl)ethanone
CID 122149198
1-butanoyl-2-methylpiperidine-4-carboxylic acid
CID 106741752
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 63762538
N-benzyl-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-4-carboxamide
CID 24516071
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
CID 119166508
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
1-[3-(2-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 107273458
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
2-methyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-4-carboxylic acid
CID 106743021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid (CID 106741887) is 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)CCCc1ccc(Br)s1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is XIFOZFWDUVZVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-10-9-11(15(19)20)7-8-17(10)14(18)4-2-3-12-5-6-13(16)21-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid?
1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 374.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).