7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one

C15H27NO5 — CID 123806643

IUPAC7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one
SMILESCC(C)(O)OC1CCC2(CC1CCN)OC(C)(C)OC2=O
InChIInChI=1S/C15H27NO5/c1-13(2,18)19-11-5-7-15(9-10(11)6-8-16)12(17)20-14(3,4)21-15/h10-11,18H,5-9,16H2,1-4H3
InChIKeyWXVKRTULJPPSBX-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.30
Rot. Bonds4

About 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one

7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one (PubChem CID 123806643) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one
PubChem CID123806643
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one
SMILESCC(C)(O)OC1CCC2(CC1CCN)OC(C)(C)OC2=O
InChIInChI=1S/C15H27NO5/c1-13(2,18)19-11-5-7-15(9-10(11)6-8-16)12(17)20-14(3,4)21-15/h10-11,18H,5-9,16H2,1-4H3
InChIKeyWXVKRTULJPPSBX-UHFFFAOYSA-N
XLogP1.30
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,5R,6S)-5-aminooxy-6-ethyl-4-(2-hydroxypropan-2-yloxy)-6-methyloxan-2-one
CID 163760863
(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
CID 46230252
tert-butyl 10,10-dimethyl-8,12-dioxo-9,11-dioxa-3-azadispiro[5.0.57.16]tridecane-3-carboxylate
CID 125180263
2-[5-(hydroxymethyl)-5-methyloxolan-2-yl]oxypropan-2-ol
CID 123283726
(1R,3R,4S,6S)-3-(methoxymethoxy)-4,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 10778450
(2S,5S)-2-tert-butyl-2-methyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 11172131
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
CID 805050
2-[(4R)-2,2-dimethyloxan-4-yl]ethanamine
CID 919149
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one?
The IUPAC name of 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one (CID 123806643) is 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one.
What is the SMILES notation for 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one?
The canonical SMILES for 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one is CC(C)(O)OC1CCC2(CC1CCN)OC(C)(C)OC2=O.
What is the InChIKey of 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one?
The InChIKey is WXVKRTULJPPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-13(2,18)19-11-5-7-15(9-10(11)6-8-16)12(17)20-14(3,4)21-15/h10-11,18H,5-9,16H2,1-4H3.
What are the key properties of 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one?
7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one has a molecular weight of 301.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-8-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-4-one is sourced from PubChem (CID 123806643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).