oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C21H28N2O8 — CID 155870650

IUPACoxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CCOC1)N1CCC[C@@]2(C[C@H](OCc3ccccn3)CO2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O4.C2H2O4/c22-18(15-5-9-23-11-15)21-8-3-6-19(14-21)10-17(13-25-19)24-12-16-4-1-2-7-20-16;3-1(4)2(5)6/h1-2,4,7,15,17H,3,5-6,8-14H2;(H,3,4)(H,5,6)/t15?,17-,19+;/m0./s1
InChIKeyJEMJGMCKNJETQN-YGHVPACYSA-N
MW436.46 g/mol
LogP0.94
Rot. Bonds4

About oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 155870650) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID155870650
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Nameoxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CCOC1)N1CCC[C@@]2(C[C@H](OCc3ccccn3)CO2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O4.C2H2O4/c22-18(15-5-9-23-11-15)21-8-3-6-19(14-21)10-17(13-25-19)24-12-16-4-1-2-7-20-16;3-1(4)2(5)6/h1-2,4,7,15,17H,3,5-6,8-14H2;(H,3,4)(H,5,6)/t15?,17-,19+;/m0./s1
InChIKeyJEMJGMCKNJETQN-YGHVPACYSA-N
XLogP0.94
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
2-cyclopropyl-1-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97476636
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone
CID 97477576
(1-methylpyrazol-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419568
(2-methylpyrazol-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419569
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155844223
cyclopropyl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419741
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
cyclopropyl-[(3R,5R)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;formic acid
CID 155872470
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852021

Frequently Asked Questions

What is the IUPAC name of oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 155870650) is oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(C1CCOC1)N1CCC[C@@]2(C[C@H](OCc3ccccn3)CO2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is JEMJGMCKNJETQN-YGHVPACYSA-N. The full InChI is InChI=1S/C19H26N2O4.C2H2O4/c22-18(15-5-9-23-11-15)21-8-3-6-19(14-21)10-17(13-25-19)24-12-16-4-1-2-7-20-16;3-1(4)2(5)6/h1-2,4,7,15,17H,3,5-6,8-14H2;(H,3,4)(H,5,6)/t15?,17-,19+;/m0./s1.
What are the key properties of oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 436.46 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 155870650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).