ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C12H23NO4 — CID 11149256

IUPACethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1CC(CCN)OC(C)(C)O1
InChIInChI=1S/C12H23NO4/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h9-10H,4-8,13H2,1-3H3
InChIKeyGKKRHRDKCRIWRX-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.20
Rot. Bonds5

About ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11149256) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11149256
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1CC(CCN)OC(C)(C)O1
InChIInChI=1S/C12H23NO4/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h9-10H,4-8,13H2,1-3H3
InChIKeyGKKRHRDKCRIWRX-UHFFFAOYSA-N
XLogP1.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11149256) is ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)CC1CC(CCN)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is GKKRHRDKCRIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h9-10H,4-8,13H2,1-3H3.
What are the key properties of ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 245.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11149256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).