2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid

C12H19NO6 — CID 165477168

IUPAC2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC1CCC2OCCOC2C1
InChIInChI=1S/C12H19NO6/c14-11(6-17-7-12(15)16)13-8-1-2-9-10(5-8)19-4-3-18-9/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeyNHTBXKHMUOYXCO-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.46
Rot. Bonds5

About 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid

2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid (PubChem CID 165477168) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid
PubChem CID165477168
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC1CCC2OCCOC2C1
InChIInChI=1S/C12H19NO6/c14-11(6-17-7-12(15)16)13-8-1-2-9-10(5-8)19-4-3-18-9/h8-10H,1-7H2,(H,13,14)(H,15,16)
InChIKeyNHTBXKHMUOYXCO-UHFFFAOYSA-N
XLogP-0.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid (CID 165477168) is 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NC1CCC2OCCOC2C1.
What is the InChIKey of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid?
The InChIKey is NHTBXKHMUOYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c14-11(6-17-7-12(15)16)13-8-1-2-9-10(5-8)19-4-3-18-9/h8-10H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid?
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid has a molecular weight of 273.28 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 165477168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).