4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane

C14H29NO3 — CID 159490778

IUPAC4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane
SMILESC.C.CCC1CN(C(=O)CCC(=O)O)CC1CC
InChIInChI=1S/C12H21NO3.2CH4/c1-3-9-7-13(8-10(9)4-2)11(14)5-6-12(15)16;;/h9-10H,3-8H2,1-2H3,(H,15,16);2*1H4
InChIKeyLYDVVKXHYKUBEZ-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.02
Rot. Bonds5

About 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane

4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane (PubChem CID 159490778) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane.

Molecular Properties

Compound Name4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane
PubChem CID159490778
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane
SMILESC.C.CCC1CN(C(=O)CCC(=O)O)CC1CC
InChIInChI=1S/C12H21NO3.2CH4/c1-3-9-7-13(8-10(9)4-2)11(14)5-6-12(15)16;;/h9-10H,3-8H2,1-2H3,(H,15,16);2*1H4
InChIKeyLYDVVKXHYKUBEZ-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane?
The IUPAC name of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane (CID 159490778) is 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane.
What is the SMILES notation for 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane?
The canonical SMILES for 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane is C.C.CCC1CN(C(=O)CCC(=O)O)CC1CC.
What is the InChIKey of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane?
The InChIKey is LYDVVKXHYKUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.2CH4/c1-3-9-7-13(8-10(9)4-2)11(14)5-6-12(15)16;;/h9-10H,3-8H2,1-2H3,(H,15,16);2*1H4.
What are the key properties of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane?
4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane has a molecular weight of 259.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid;methane is sourced from PubChem (CID 159490778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).