2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid

C12H21NO3 — CID 104511137

IUPAC2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
SMILESCCCC1CC(=O)N(CC(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-4-5-9-6-10(14)13(7-9)8-12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeySZPKTCYYMUYYJF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds5

About 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid

2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid (PubChem CID 104511137) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
PubChem CID104511137
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid
SMILESCCCC1CC(=O)N(CC(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-4-5-9-6-10(14)13(7-9)8-12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeySZPKTCYYMUYYJF-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511188
1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
CID 104512885
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120
2-oxo-4-propylpyrrolidine-1-carboxylic acid
CID 22928680
1-(4-oxopentyl)-4-propylpyrrolidin-2-one
CID 104512085
1-(2-ethylphosphanyl-2-oxoethyl)-4-propylpyrrolidin-2-one
CID 143347806
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087
1-(2-hydroxy-3-methoxy-3-methylbutyl)-4-propylpyrrolidin-2-one
CID 114228792
2,2-dimethyl-3-(4-propylpiperidin-1-yl)propanoic acid
CID 62271022
3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride
CID 175208945
ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate
CID 104511107
3-(2-oxo-4-propylpyrrolidin-1-yl)propanehydrazide
CID 104512815

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid (CID 104511137) is 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid is CCCC1CC(=O)N(CC(C)(C)C(=O)O)C1.
What is the InChIKey of 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid?
The InChIKey is SZPKTCYYMUYYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-9-6-10(14)13(7-9)8-12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid?
2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-oxo-4-propylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 104511137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).