2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid

C13H23NO4 — CID 43529697

IUPAC2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-13(4-2,12(16)17)8-11(15)14-9-10-6-5-7-18-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKEGHKWNSVBOHBA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds7

About 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid

2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid (PubChem CID 43529697) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid
PubChem CID43529697
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-13(4-2,12(16)17)8-11(15)14-9-10-6-5-7-18-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKEGHKWNSVBOHBA-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid (CID 43529697) is 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid is CCC(CC)(CC(=O)NCC1CCCO1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid?
The InChIKey is KEGHKWNSVBOHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-13(4-2,12(16)17)8-11(15)14-9-10-6-5-7-18-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(oxolan-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 43529697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).