1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C11H13Br2NO2S — CID 102845048

IUPAC1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2cc(Br)c(Br)s2)CC1C(=O)O
InChIInChI=1S/C11H13Br2NO2S/c1-6-3-14(5-8(6)11(15)16)4-7-2-9(12)10(13)17-7/h2,6,8H,3-5H2,1H3,(H,15,16)
InChIKeyRZUPZSPJCQJNNP-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.43
Rot. Bonds3

About 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 102845048) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID102845048
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2cc(Br)c(Br)s2)CC1C(=O)O
InChIInChI=1S/C11H13Br2NO2S/c1-6-3-14(5-8(6)11(15)16)4-7-2-9(12)10(13)17-7/h2,6,8H,3-5H2,1H3,(H,15,16)
InChIKeyRZUPZSPJCQJNNP-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
(3S,4S)-1-[(3-bromo-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120695
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063506
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
4-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107044940
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 102845157

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 102845048) is 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(Cc2cc(Br)c(Br)s2)CC1C(=O)O.
What is the InChIKey of 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RZUPZSPJCQJNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c1-6-3-14(5-8(6)11(15)16)4-7-2-9(12)10(13)17-7/h2,6,8H,3-5H2,1H3,(H,15,16).
What are the key properties of 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.11 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102845048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).