phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C21H24N2O3 — CID 97419527

IUPACphenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C21H24N2O3/c24-20(18-5-2-1-3-6-18)23-12-4-9-21(16-23)13-19(15-26-21)25-14-17-7-10-22-11-8-17/h1-3,5-8,10-11,19H,4,9,12-16H2/t19-,21+/m1/s1
InChIKeyJXJMKYBLBVEXNJ-CTNGQTDRSA-N
MW352.43 g/mol
LogP3.06
Rot. Bonds4

About phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 97419527) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID97419527
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namephenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C21H24N2O3/c24-20(18-5-2-1-3-6-18)23-12-4-9-21(16-23)13-19(15-26-21)25-14-17-7-10-22-11-8-17/h1-3,5-8,10-11,19H,4,9,12-16H2/t19-,21+/m1/s1
InChIKeyJXJMKYBLBVEXNJ-CTNGQTDRSA-N
XLogP3.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 97419527) is phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(c1ccccc1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.
What is the InChIKey of phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is JXJMKYBLBVEXNJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(18-5-2-1-3-6-18)23-12-4-9-21(16-23)13-19(15-26-21)25-14-17-7-10-22-11-8-17/h1-3,5-8,10-11,19H,4,9,12-16H2/t19-,21+/m1/s1.
What are the key properties of phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 97419527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).