1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C13H18BrClN2O3S — CID 119905113

IUPAC1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCN(Cc1cc(Br)cs1)C(=O)CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H17BrN2O3S.ClH/c1-15(6-11-4-10(14)8-20-11)12(17)7-16-3-2-9(5-16)13(18)19;/h4,8-9H,2-3,5-7H2,1H3,(H,18,19);1H
InChIKeyFVGCUZNZDFPZQI-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119905113) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119905113
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCN(Cc1cc(Br)cs1)C(=O)CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H17BrN2O3S.ClH/c1-15(6-11-4-10(14)8-20-11)12(17)7-16-3-2-9(5-16)13(18)19;/h4,8-9H,2-3,5-7H2,1H3,(H,18,19);1H
InChIKeyFVGCUZNZDFPZQI-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide;hydrochloride
CID 120774190
N-[(4-bromothiophen-2-yl)methyl]-2-(4-cyclohexyloxypiperidin-1-yl)-N-methylacetamide
CID 86873854
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 78903323
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441613
1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030679
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119731612
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylpiperidine-1-carboxamide
CID 79160058
1-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904803
N-[(4-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119731625

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119905113) is 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is CN(Cc1cc(Br)cs1)C(=O)CN1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is FVGCUZNZDFPZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S.ClH/c1-15(6-11-4-10(14)8-20-11)12(17)7-16-3-2-9(5-16)13(18)19;/h4,8-9H,2-3,5-7H2,1H3,(H,18,19);1H.
What are the key properties of 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 397.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119905113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).