2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid

C11H13Br2NO2S — CID 102845145

IUPAC2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H13Br2NO2S/c12-9-4-8(17-11(9)13)6-14-2-1-7(5-14)3-10(15)16/h4,7H,1-3,5-6H2,(H,15,16)
InChIKeyDWTTXWJADJKGTH-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.57
Rot. Bonds4

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

2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 102845145) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
PubChem CID102845145
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H13Br2NO2S/c12-9-4-8(17-11(9)13)6-14-2-1-7(5-14)3-10(15)16/h4,7H,1-3,5-6H2,(H,15,16)
InChIKeyDWTTXWJADJKGTH-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 102841634
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 102845048
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 114058142
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
2-[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]acetic acid
CID 102877523
2-[1-[(2-methyltetrazol-5-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 107044977
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
(3S)-1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882978
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 78942000

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid (CID 102845145) is 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(Br)c(Br)s2)C1.
What is the InChIKey of 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is DWTTXWJADJKGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c12-9-4-8(17-11(9)13)6-14-2-1-7(5-14)3-10(15)16/h4,7H,1-3,5-6H2,(H,15,16).
What are the key properties of 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 383.11 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 102845145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).