1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid

C13H18BrNO2S — CID 63126534

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-13(12(16)17)5-7-15(8-6-13)9-10-3-4-11(14)18-10/h3-4H,2,5-9H2,1H3,(H,16,17)
InChIKeyJNSWIEGULZMTGQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.59
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126534) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126534
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-13(12(16)17)5-7-15(8-6-13)9-10-3-4-11(14)18-10/h3-4H,2,5-9H2,1H3,(H,16,17)
InChIKeyJNSWIEGULZMTGQ-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpyrrolidine
CID 79037902
1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709452
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
CID 65282791
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103728565
1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 66023531
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
1-(5-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 66981361
5-[(5-bromothiophen-2-yl)methyl]-5-azaspiro[2.4]heptane
CID 131000912
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 63126534) is 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is JNSWIEGULZMTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-13(12(16)17)5-7-15(8-6-13)9-10-3-4-11(14)18-10/h3-4H,2,5-9H2,1H3,(H,16,17).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).