1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H15BrN2O3S — CID 54986829

IUPAC1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-14(6-8-5-10(13)19-7-8)12(18)15-4-2-3-9(15)11(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyOTINXXNDLDUYNL-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.61
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54986829) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID54986829
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-14(6-8-5-10(13)19-7-8)12(18)15-4-2-3-9(15)11(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyOTINXXNDLDUYNL-UHFFFAOYSA-N
XLogP2.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071488
3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781498
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
1-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61200560
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
N-[(5-bromothiophen-3-yl)methyl]-2-cyclobutyl-N-methylacetamide
CID 103707088
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 54986829) is 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid is CN(Cc1csc(Br)c1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OTINXXNDLDUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-14(6-8-5-10(13)19-7-8)12(18)15-4-2-3-9(15)11(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).