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

C13H19ClN2O3S — CID 119909191

IUPAC1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccsc1CNC(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-9-4-6-19-11(9)7-14-12(16)8-15-5-2-3-10(15)13(17)18;/h4,6,10H,2-3,5,7-8H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyOCLALTZLCBNYQH-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.64
Rot. Bonds5

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

1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909191) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909191
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccsc1CNC(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-9-4-6-19-11(9)7-14-12(16)8-15-5-2-3-10(15)13(17)18;/h4,6,10H,2-3,5,7-8H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyOCLALTZLCBNYQH-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
2-[3-(methylamino)piperidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 119920391
2-(4-hydroxypiperidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110898342
(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125149797
(2S)-1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910385
1-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908548
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441794
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441838
N-[(3-methylthiophen-2-yl)methyl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 95760359
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909191) is 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccsc1CNC(=O)CN1CCCC1C(=O)O.Cl.
What is the InChIKey of 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is OCLALTZLCBNYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-9-4-6-19-11(9)7-14-12(16)8-15-5-2-3-10(15)13(17)18;/h4,6,10H,2-3,5,7-8H2,1H3,(H,14,16)(H,17,18);1H.
What are the key properties of 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).