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

C11H20N2O3 — CID 19079851

IUPAC1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyPEIGAYQLTHRXCX-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds6

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

1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 19079851) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID19079851
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCNC(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyPEIGAYQLTHRXCX-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
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

1-(2-(Dimethylamino)ethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 654521
1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 44367692
(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 5278228
(3S,4S)-1-(diisopropylcarbamoyl)-4-(methylamino)pyrrolidine-3-carboxylic acid
CID 5278242
(3S,4S)-4-(2-aminopropanoylamino)-1-(diisopropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 5278246
4-Amino-1-(2-ethyl-butyryl)-pyrrolidine-3-carboxylic acid
CID 44272411
(3R,4S)-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201147
(3R,4S)-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201148
1-(2-Aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
1-(2-Aminoethyl)-5-oxopyrrolidine-3-carboxylic acid hydrochloride
CID 71757800
(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 134305228
(2S,3S)-2-methyl-1-[2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 134305229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 19079851) is 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCNC(=O)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PEIGAYQLTHRXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19079851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).