2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

C21H24N2O4 — CID 124816385

IUPAC2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC3(C2)OCC[C@H]3COc2cccnc2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-4-6-18(7-5-16)26-13-20(24)23-14-21(15-23)17(8-10-27-21)12-25-19-3-2-9-22-11-19/h2-7,9,11,17H,8,10,12-15H2,1H3/t17-/m0/s1
InChIKeyZZRPZZDNCFTEMS-KRWDZBQOSA-N
MW368.43 g/mol
LogP2.47
Rot. Bonds6

About 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124816385) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID124816385
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC3(C2)OCC[C@H]3COc2cccnc2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-4-6-18(7-5-16)26-13-20(24)23-14-21(15-23)17(8-10-27-21)12-25-19-3-2-9-22-11-19/h2-7,9,11,17H,8,10,12-15H2,1H3/t17-/m0/s1
InChIKeyZZRPZZDNCFTEMS-KRWDZBQOSA-N
XLogP2.47
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
CID 131643241
[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
CID 133143433
2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155866399
1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
CID 155863896
2-(4-methylphenyl)sulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155861040
[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 131640761
[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124788339
2-cyclopentyloxy-1-[(8R)-8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124785982
(5-methyl-1,2-oxazol-3-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452476
(5-methyl-1,2-oxazol-4-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452469
(2-methylfuran-3-yl)-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97451780
(8R)-2-(pyridin-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124789845

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124816385) is 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is Cc1ccc(OCC(=O)N2CC3(C2)OCC[C@H]3COc2cccnc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is ZZRPZZDNCFTEMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-4-6-18(7-5-16)26-13-20(24)23-14-21(15-23)17(8-10-27-21)12-25-19-3-2-9-22-11-19/h2-7,9,11,17H,8,10,12-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124816385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).