2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid

C12H19N3O4 — CID 79370158

IUPAC2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CN1CCC(C(=O)O)C1C
InChIInChI=1S/C12H19N3O4/c1-3-5-13-12(19)14-10(16)7-15-6-4-9(8(15)2)11(17)18/h3,8-9H,1,4-7H2,2H3,(H,17,18)(H2,13,14,16,19)
InChIKeyRSUXETUPHFRWLP-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.21
Rot. Bonds5

About 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 79370158) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID79370158
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CN1CCC(C(=O)O)C1C
InChIInChI=1S/C12H19N3O4/c1-3-5-13-12(19)14-10(16)7-15-6-4-9(8(15)2)11(17)18/h3,8-9H,1,4-7H2,2H3,(H,17,18)(H2,13,14,16,19)
InChIKeyRSUXETUPHFRWLP-UHFFFAOYSA-N
XLogP-0.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369030
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 62014153
2-(2-methylpiperazin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide;hydrochloride
CID 119916484
2-(3-methylpiperidin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 51170634
methyl 1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidine-2-carboxylate
CID 47129787
2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 116637853
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 55168013
3-[1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidin-2-yl]propanoic acid
CID 62215982
2-[2-(aminomethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide;hydrochloride
CID 119916141
2-(azepan-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 27131769
2-piperidin-1-yl-N-(prop-2-enylcarbamoyl)acetamide
CID 27131383
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 63595189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 79370158) is 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid is C=CCNC(=O)NC(=O)CN1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RSUXETUPHFRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-5-13-12(19)14-10(16)7-15-6-4-9(8(15)2)11(17)18/h3,8-9H,1,4-7H2,2H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79370158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).