5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid

C12H23NO3 — CID 62298545

IUPAC5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCC(C)N(CC)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-9(3)13(5-2)8-10-6-7-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyGEKOYFICGRZXHX-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds6

About 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid

5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 62298545) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID62298545
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCC(C)N(CC)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-9(3)13(5-2)8-10-6-7-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyGEKOYFICGRZXHX-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid (CID 62298545) is 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid is CCC(C)N(CC)CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is GEKOYFICGRZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-9(3)13(5-2)8-10-6-7-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).