1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

C11H14BrNO2S — CID 102845084

IUPAC1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(CN2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C11H14BrNO2S/c1-7-10(12)4-9(16-7)6-13-3-2-8(5-13)11(14)15/h4,8H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyHCAYMYVSYKMAFX-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.73
Rot. Bonds3

About 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 102845084) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID102845084
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(CN2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C11H14BrNO2S/c1-7-10(12)4-9(16-7)6-13-3-2-8(5-13)11(14)15/h4,8H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyHCAYMYVSYKMAFX-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036365
1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 50896517
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 102845006
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 102845145
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 102845084) is 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1sc(CN2CCC(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HCAYMYVSYKMAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7-10(12)4-9(16-7)6-13-3-2-8(5-13)11(14)15/h4,8H,2-3,5-6H2,1H3,(H,14,15).
What are the key properties of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102845084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).