1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 63720004

IUPAC1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-4-5-13-11(15)8-14-6-9(2)10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPLEBBLBRDAWHLR-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds6

About 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720004) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720004
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-4-5-13-11(15)8-14-6-9(2)10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPLEBBLBRDAWHLR-UHFFFAOYSA-N
XLogP0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-pyrrolidin-1-ylacetamide
CID 110687965
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902
(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953663
2-(3-aminopyrrolidin-1-yl)-N-butylacetamide
CID 62067276
2-(4-methylpiperidin-1-yl)-N-pentylacetamide
CID 108993711
2-(4-acetylpiperazin-1-yl)-N-butylacetamide
CID 108993129
1-(2-chloroprop-2-enyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720909
N-butyl-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648230
N-dodecyl-2-pyrrolidin-1-ylacetamide
CID 11971610
2-(azepan-1-yl)-N-pentylacetamide
CID 109006030
2-(4-ethylpiperazin-1-yl)-N-pentylacetamide
CID 108995511
2-[2-(aminomethyl)morpholin-4-yl]-N-butylacetamide
CID 61485522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720004) is 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is CCCCNC(=O)CN1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PLEBBLBRDAWHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-4-5-13-11(15)8-14-6-9(2)10(7-14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).