5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid

C11H18N2O3 — CID 63223023

IUPAC5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(CC#N)N(C)CC1CCC(C(=O)O)O1
InChIInChI=1S/C11H18N2O3/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h8-10H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMLECHYMAKKYKEF-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.85
Rot. Bonds5

About 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid

5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 63223023) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID63223023
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(CC#N)N(C)CC1CCC(C(=O)O)O1
InChIInChI=1S/C11H18N2O3/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h8-10H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMLECHYMAKKYKEF-UHFFFAOYSA-N
XLogP0.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid (CID 63223023) is 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid is CC(CC#N)N(C)CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is MLECHYMAKKYKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(5-6-12)13(2)7-9-3-4-10(16-9)11(14)15/h8-10H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 63223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).