(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C12H15BrN2O3S — CID 125149797

IUPAC(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NCc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O3S/c13-8-4-9(19-7-8)5-14-11(16)6-15-3-1-2-10(15)12(17)18/h4,7,10H,1-3,5-6H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyUWQREKHUHLXFTR-JTQLQIEISA-N
MW347.23 g/mol
LogP1.68
Rot. Bonds5

About (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 125149797) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID125149797
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@H]1C(=O)O)NCc1cc(Br)cs1
InChIInChI=1S/C12H15BrN2O3S/c13-8-4-9(19-7-8)5-14-11(16)6-15-3-1-2-10(15)12(17)18/h4,7,10H,1-3,5-6H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyUWQREKHUHLXFTR-JTQLQIEISA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110898936
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909191
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441794
1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425618
2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114092399
1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908548
(2S)-1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910385
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 125149797) is (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(CN1CCC[C@H]1C(=O)O)NCc1cc(Br)cs1.
What is the InChIKey of (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UWQREKHUHLXFTR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-8-4-9(19-7-8)5-14-11(16)6-15-3-1-2-10(15)12(17)18/h4,7,10H,1-3,5-6H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125149797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).