1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone

C24H36N2O4 — CID 131678801

IUPAC1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CC[C@@H](C)[C@H](O)C2)C3)cc1
InChIInChI=1S/C24H36N2O4/c1-18-3-5-20(6-4-18)29-16-23(28)26-11-8-24(9-12-26)13-21(30-17-24)14-25-10-7-19(2)22(27)15-25/h3-6,19,21-22,27H,7-17H2,1-2H3/t19-,21?,22-/m1/s1
InChIKeyWRJMJZWEJXRENH-PSQUCKQXSA-N
MW416.56 g/mol
LogP2.47
Rot. Bonds5

About 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone

1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 131678801) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
PubChem CID131678801
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CC[C@@H](C)[C@H](O)C2)C3)cc1
InChIInChI=1S/C24H36N2O4/c1-18-3-5-20(6-4-18)29-16-23(28)26-11-8-24(9-12-26)13-21(30-17-24)14-25-10-7-19(2)22(27)15-25/h3-6,19,21-22,27H,7-17H2,1-2H3/t19-,21?,22-/m1/s1
InChIKeyWRJMJZWEJXRENH-PSQUCKQXSA-N
XLogP2.47
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone with MolForge

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Related Compounds

[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155867965
1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
CID 131678605
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
2-(4-fluorophenoxy)-1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131651656
1-[(3S)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 97418153
(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
CID 155867071
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
1-[(3S)-3-(cyclopropylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenoxyethanone
CID 97418240
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone (CID 131678801) is 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CC[C@@H](C)[C@H](O)C2)C3)cc1.
What is the InChIKey of 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is WRJMJZWEJXRENH-PSQUCKQXSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-18-3-5-20(6-4-18)29-16-23(28)26-11-8-24(9-12-26)13-21(30-17-24)14-25-10-7-19(2)22(27)15-25/h3-6,19,21-22,27H,7-17H2,1-2H3/t19-,21?,22-/m1/s1.
What are the key properties of 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 416.56 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 131678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).