2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H20N2O3 — CID 83070179

IUPAC2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCN(CC)C(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-9-14(6-3)12(18)15-10-7-8-13(15,5-2)11(16)17/h1H,5-10H2,2-3H3,(H,16,17)
InChIKeySLIMQDHPKFAEFT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.39
Rot. Bonds4

About 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 83070179) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID83070179
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCN(CC)C(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-9-14(6-3)12(18)15-10-7-8-13(15,5-2)11(16)17/h1H,5-10H2,2-3H3,(H,16,17)
InChIKeySLIMQDHPKFAEFT-UHFFFAOYSA-N
XLogP1.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(ethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070979
1-[bis(2-methylpropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064135
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83063863
2-ethyl-1-[methyl(2-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83071134
1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
CID 107986958
1-[butyl(methyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070903
2-ethyl-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83063850
2-ethyl-1-[3-hydroxypropyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114230432
2-ethyl-1-[ethyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83060774
1-[ethyl(2-methylprop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978175
2-ethyl-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 83080106

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 83070179) is 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid is C#CCN(CC)C(=O)N1CCCC1(CC)C(=O)O.
What is the InChIKey of 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SLIMQDHPKFAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-9-14(6-3)12(18)15-10-7-8-13(15,5-2)11(16)17/h1H,5-10H2,2-3H3,(H,16,17).
What are the key properties of 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).