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

C12H21NO3 — CID 58091796

IUPAC4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC1CN(C(=O)CCC(=O)O)CC1CC
InChIInChI=1S/C12H21NO3/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)
InChIKeyKBOFJZMXZAPXQC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds5

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

4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 58091796) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID58091796
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC1CN(C(=O)CCC(=O)O)CC1CC
InChIInChI=1S/C12H21NO3/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)
InChIKeyKBOFJZMXZAPXQC-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid (CID 58091796) is 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid is CCC1CN(C(=O)CCC(=O)O)CC1CC.
What is the InChIKey of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is KBOFJZMXZAPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/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).
What are the key properties of 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid?
4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic 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 4-(3,4-diethylpyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 58091796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).