2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid

C12H23NO3 — CID 65059831

IUPAC2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid
SMILESCCC1(C)CC(N(C)C(C)C(=O)O)CCO1
InChIInChI=1S/C12H23NO3/c1-5-12(3)8-10(6-7-16-12)13(4)9(2)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyMIZJFMHVTNAFDD-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds4

About 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid

2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid (PubChem CID 65059831) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid
PubChem CID65059831
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid
SMILESCCC1(C)CC(N(C)C(C)C(=O)O)CCO1
InChIInChI=1S/C12H23NO3/c1-5-12(3)8-10(6-7-16-12)13(4)9(2)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyMIZJFMHVTNAFDD-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid (CID 65059831) is 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid is CCC1(C)CC(N(C)C(C)C(=O)O)CCO1.
What is the InChIKey of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid?
The InChIKey is MIZJFMHVTNAFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-12(3)8-10(6-7-16-12)13(4)9(2)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid?
2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 65059831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).