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

C11H18N2O3 — CID 63148595

IUPAC3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-5-12-9(14)7-13-6-4-11(2,8-13)10(15)16/h3H,1,4-8H2,2H3,(H,12,14)(H,15,16)
InChIKeyBUGIWFZLYPTUCX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.09
Rot. Bonds5

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

3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 63148595) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID63148595
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-3-5-12-9(14)7-13-6-4-11(2,8-13)10(15)16/h3H,1,4-8H2,2H3,(H,12,14)(H,15,16)
InChIKeyBUGIWFZLYPTUCX-UHFFFAOYSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 63148595) is 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid is C=CCNC(=O)CN1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BUGIWFZLYPTUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-12-9(14)7-13-6-4-11(2,8-13)10(15)16/h3H,1,4-8H2,2H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).