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

C11H13Br2NO2S — CID 102845070

IUPAC1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H13Br2NO2S/c1-11(10(15)16)2-3-14(6-11)5-7-4-8(12)9(13)17-7/h4H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyUNOBIDKNVMYIRH-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.57
Rot. Bonds3

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

1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 102845070) 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]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID102845070
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H13Br2NO2S/c1-11(10(15)16)2-3-14(6-11)5-7-4-8(12)9(13)17-7/h4H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyUNOBIDKNVMYIRH-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 102845048
1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137235
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 106318966
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147792
1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709452
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 102845070) is 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2cc(Br)c(Br)s2)C1.
What is the InChIKey of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UNOBIDKNVMYIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c1-11(10(15)16)2-3-14(6-11)5-7-4-8(12)9(13)17-7/h4H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.11 g/mol, XLogP of 3.57, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102845070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).