2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H20N2O3 — CID 116644891

IUPAC2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC#CCCNC(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-5-6-9-14-12(18)15-10-7-8-13(15,4-2)11(16)17/h4,6-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyATCFFASARJRENM-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.44
Rot. Bonds4

About 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 116644891) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID116644891
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC#CCCNC(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-5-6-9-14-12(18)15-10-7-8-13(15,4-2)11(16)17/h4,6-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyATCFFASARJRENM-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 116644863
1-[2-(dimethylamino)ethylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071053
1-(2-carbamoyloxyethylcarbamoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83203913
2-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363999
1-(2-cyclohexylethylcarbamoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83063989
2-ethyl-1-(2-methylprop-2-enylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 114617998
1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
CID 107986958
2-ethyl-1-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83071140
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070246
2-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83064829
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 116644891) is 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid is CC#CCCNC(=O)N1CCCC1(CC)C(=O)O.
What is the InChIKey of 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ATCFFASARJRENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-5-6-9-14-12(18)15-10-7-8-13(15,4-2)11(16)17/h4,6-10H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 116644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).