1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone

C23H34N2O4 — CID 131678605

IUPAC1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)cc1
InChIInChI=1S/C23H34N2O4/c1-18-4-6-20(7-5-18)28-16-22(27)24-11-8-23(9-12-24)13-21(29-17-23)14-25-10-2-3-19(25)15-26/h4-7,19,21,26H,2-3,8-17H2,1H3/t19-,21?/m0/s1
InChIKeyXGJRWUVEQBSTTK-ZQRQZVKFSA-N
MW402.54 g/mol
LogP2.23
Rot. Bonds6

About 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone

1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 131678605) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
PubChem CID131678605
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)cc1
InChIInChI=1S/C23H34N2O4/c1-18-4-6-20(7-5-18)28-16-22(27)24-11-8-23(9-12-24)13-21(29-17-23)14-25-10-2-3-19(25)15-26/h4-7,19,21,26H,2-3,8-17H2,1H3/t19-,21?/m0/s1
InChIKeyXGJRWUVEQBSTTK-ZQRQZVKFSA-N
XLogP2.23
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-5-methylphenyl)-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131679456
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
[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155868036
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
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
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
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenyl)ethanone
CID 131660419

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone (CID 131678605) is 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC3(CC2)COC(CN2CCC[C@H]2CO)C3)cc1.
What is the InChIKey of 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is XGJRWUVEQBSTTK-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-18-4-6-20(7-5-18)28-16-22(27)24-11-8-23(9-12-24)13-21(29-17-23)14-25-10-2-3-19(25)15-26/h4-7,19,21,26H,2-3,8-17H2,1H3/t19-,21?/m0/s1.
What are the key properties of 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone?
1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 402.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 131678605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).