3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 102783102

IUPAC3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(2)8-19-7-5-14-13(18)15-6-4-10(3)11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyPEIDDBIFMKGHPL-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.08
Rot. Bonds6

About 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102783102) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102783102
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(2)8-19-7-5-14-13(18)15-6-4-10(3)11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyPEIDDBIFMKGHPL-UHFFFAOYSA-N
XLogP1.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744591
3-methyl-1-[2-(2-methylpropoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071924
(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104929470
3-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106004384
3-methyl-1-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782518
1-(cyclobutylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781779
1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
CID 114469392
3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102781918
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781899
3-methyl-1-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 102783011
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782877
3-methyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782299

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 102783102) is 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is C=C(C)COCCNC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PEIDDBIFMKGHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)8-19-7-5-14-13(18)15-6-4-10(3)11(15)12(16)17/h10-11H,1,4-8H2,2-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102783102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).