(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate

C12H21NO4 — CID 113369243

IUPAC(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
SMILESCC1CC(OC(=O)C2COCC2N)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3
InChIKeyRKVIUFKRNQQNRH-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.46
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate

(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate (PubChem CID 113369243) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
PubChem CID113369243
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
SMILESCC1CC(OC(=O)C2COCC2N)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3
InChIKeyRKVIUFKRNQQNRH-UHFFFAOYSA-N
XLogP0.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate (CID 113369243) is (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate is CC1CC(OC(=O)C2COCC2N)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The InChIKey is RKVIUFKRNQQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate is sourced from PubChem (CID 113369243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).