2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid

C14H25NO3 — CID 54882722

IUPAC2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC1CCCN1C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-11-8-7-9-15(11)12(16)10-14(5-2,6-3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyIDDCBGKXMIRIOD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.67
Rot. Bonds6

About 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid

2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 54882722) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID54882722
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC1CCCN1C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-11-8-7-9-15(11)12(16)10-14(5-2,6-3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyIDDCBGKXMIRIOD-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid (CID 54882722) is 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid is CCC1CCCN1C(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is IDDCBGKXMIRIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-11-8-7-9-15(11)12(16)10-14(5-2,6-3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid?
2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-ethylpyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 54882722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).