2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane

C12H25NO3 — CID 145062068

IUPAC2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane
SMILESCC.CC1CC(N(C)CC(=O)O)CC(C)O1
InChIInChI=1S/C10H19NO3.C2H6/c1-7-4-9(5-8(2)14-7)11(3)6-10(12)13;1-2/h7-9H,4-6H2,1-3H3,(H,12,13);1-2H3
InChIKeyUBZFXVVLRWYBQY-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.99
Rot. Bonds3

About 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane

2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane (PubChem CID 145062068) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane.

Molecular Properties

Compound Name2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane
PubChem CID145062068
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane
SMILESCC.CC1CC(N(C)CC(=O)O)CC(C)O1
InChIInChI=1S/C10H19NO3.C2H6/c1-7-4-9(5-8(2)14-7)11(3)6-10(12)13;1-2/h7-9H,4-6H2,1-3H3,(H,12,13);1-2H3
InChIKeyUBZFXVVLRWYBQY-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane?
The IUPAC name of 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane (CID 145062068) is 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane.
What is the SMILES notation for 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane?
The canonical SMILES for 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane is CC.CC1CC(N(C)CC(=O)O)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane?
The InChIKey is UBZFXVVLRWYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C2H6/c1-7-4-9(5-8(2)14-7)11(3)6-10(12)13;1-2/h7-9H,4-6H2,1-3H3,(H,12,13);1-2H3.
What are the key properties of 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane?
2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane has a molecular weight of 231.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyloxan-4-yl)-methylamino]acetic acid;ethane is sourced from PubChem (CID 145062068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).