2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid

C13H23NO4 — CID 79894049

IUPAC2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23NO4/c1-2-14(10-12(15)16)11-3-6-18-13(9-11)4-7-17-8-5-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyWLEPJLCQBGURPH-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds4

About 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid

2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid (PubChem CID 79894049) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
PubChem CID79894049
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23NO4/c1-2-14(10-12(15)16)11-3-6-18-13(9-11)4-7-17-8-5-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyWLEPJLCQBGURPH-UHFFFAOYSA-N
XLogP1.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79893758
2-[carboxymethyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 79894522
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]acetic acid
CID 79894587
methyl 3-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]propanoate
CID 79919754
2-[cyclopropylmethyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894349
2-[(2-amino-2-oxoethyl)-(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 107440798
2-[2,6-dioxaspiro[4.5]decan-9-yl(propan-2-yl)amino]acetic acid
CID 79894733
2-[methyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79894267
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
ethyl 2-[ethyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920431
2-[butyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]ethanol
CID 79919295
ethyl 2-[cyclopropyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetate
CID 79909780

Frequently Asked Questions

What is the IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid?
The IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid (CID 79894049) is 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid is CCN(CC(=O)O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid?
The InChIKey is WLEPJLCQBGURPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-14(10-12(15)16)11-3-6-18-13(9-11)4-7-17-8-5-13/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid?
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid is sourced from PubChem (CID 79894049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).