2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid

C13H23NO4 — CID 15045142

IUPAC2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid
SMILESNCC[C@@H]1C[C@H](CC(=O)O)OC2(CCCCC2)O1
InChIInChI=1S/C13H23NO4/c14-7-4-10-8-11(9-12(15)16)18-13(17-10)5-2-1-3-6-13/h10-11H,1-9,14H2,(H,15,16)/t10-,11-/m1/s1
InChIKeyODSJZNUVQAWWDV-GHMZBOCLSA-N
MW257.33 g/mol
LogP1.64
Rot. Bonds4

About 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid

2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid (PubChem CID 15045142) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid
PubChem CID15045142
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid
SMILESNCC[C@@H]1C[C@H](CC(=O)O)OC2(CCCCC2)O1
InChIInChI=1S/C13H23NO4/c14-7-4-10-8-11(9-12(15)16)18-13(17-10)5-2-1-3-6-13/h10-11H,1-9,14H2,(H,15,16)/t10-,11-/m1/s1
InChIKeyODSJZNUVQAWWDV-GHMZBOCLSA-N
XLogP1.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid
CID 54553066
2-[(4R,6R)-6-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
CID 15045150
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide
CID 54218223
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
CID 130305937
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 56932299
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid (CID 15045142) is 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid is NCC[C@@H]1C[C@H](CC(=O)O)OC2(CCCCC2)O1.
What is the InChIKey of 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid?
The InChIKey is ODSJZNUVQAWWDV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23NO4/c14-7-4-10-8-11(9-12(15)16)18-13(17-10)5-2-1-3-6-13/h10-11H,1-9,14H2,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid?
2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid is sourced from PubChem (CID 15045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).