1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid

C13H22N2O3 — CID 102781591

IUPAC1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-14(8-9(2)3)13(18)15-7-6-10(4)11(15)12(16)17/h10-11H,2,5-8H2,1,3-4H3,(H,16,17)
InChIKeyJEMINGKEEHBXAO-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.80
Rot. Bonds4

About 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102781591) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102781591
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-14(8-9(2)3)13(18)15-7-6-10(4)11(15)12(16)17/h10-11H,2,5-8H2,1,3-4H3,(H,16,17)
InChIKeyJEMINGKEEHBXAO-UHFFFAOYSA-N
XLogP1.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl-propylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782407
1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61184167
2-[1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369802
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
2-[ethyl-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]acetic acid
CID 102783342
1-[cyclopropyl(ethyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071301
1-[3-(dimethylamino)propyl-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782672
1-[butyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782010
1-[cyclopropyl(2-methylpropyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782243
1-[bis(cyclopropylmethyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071692
1-[2-methoxyethyl(methyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781990

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102781591) is 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is C=C(C)CN(CC)C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JEMINGKEEHBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-14(8-9(2)3)13(18)15-7-6-10(4)11(15)12(16)17/h10-11H,2,5-8H2,1,3-4H3,(H,16,17).
What are the key properties of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102781591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).