2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid

C11H19NO3 — CID 114898961

IUPAC2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
SMILESCCCC1CCN(C(=O)C(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-3-4-9-5-6-12(7-9)10(13)8(2)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyIFOHGNSJWBKHDL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.36
Rot. Bonds4

About 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid

2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid (PubChem CID 114898961) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
PubChem CID114898961
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
SMILESCCCC1CCN(C(=O)C(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-3-4-9-5-6-12(7-9)10(13)8(2)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyIFOHGNSJWBKHDL-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-propylpyrrolidin-1-yl)butan-1-one
CID 115734204
4-amino-5-oxo-5-(3-propylpyrrolidin-1-yl)pentanoic acid
CID 113417412
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
(2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567557
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
2-[carboxymethyl-(3-propylpyrrolidine-1-carbonyl)amino]acetic acid
CID 113418333
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 114797653
3-[1-[(2S)-2-aminopentanoyl]pyrrolidin-3-yl]propanoic acid
CID 103870649
2-amino-1-(3-propylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119337251
(2S)-4-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107828904
azepan-1-yl-(3-propylpyrrolidin-1-yl)methanone
CID 116657830
2-(3-propylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 115730377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid (CID 114898961) is 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid is CCCC1CCN(C(=O)C(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid?
The InChIKey is IFOHGNSJWBKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-9-5-6-12(7-9)10(13)8(2)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid?
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 114898961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).