2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid

C15H20N2O3S — CID 79270175

IUPAC2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C15H20N2O3S/c1-2-7-16(11-15(19)20)10-14(18)17-8-3-5-12(17)13-6-4-9-21-13/h2,4,6,9,12H,1,3,5,7-8,10-11H2,(H,19,20)
InChIKeyDQBHLXUTAMMLSB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.98
Rot. Bonds7

About 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid

2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid (PubChem CID 79270175) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid
PubChem CID79270175
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C15H20N2O3S/c1-2-7-16(11-15(19)20)10-14(18)17-8-3-5-12(17)13-6-4-9-21-13/h2,4,6,9,12H,1,3,5,7-8,10-11H2,(H,19,20)
InChIKeyDQBHLXUTAMMLSB-UHFFFAOYSA-N
XLogP1.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78963103
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600
N-tert-butyl-2-[ethyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetamide
CID 51199584
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829
2-[methyl(pyrrolidin-2-ylmethyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 106613554
2-[ethyl-[(3-fluorophenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808542
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-(1-aminocyclobutyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 79853993
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 63031694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid (CID 79270175) is 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)N1CCCC1c1cccs1.
What is the InChIKey of 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid?
The InChIKey is DQBHLXUTAMMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-7-16(11-15(19)20)10-14(18)17-8-3-5-12(17)13-6-4-9-21-13/h2,4,6,9,12H,1,3,5,7-8,10-11H2,(H,19,20).
What are the key properties of 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid?
2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79270175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).