2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

C20H28N2O3 — CID 164633890

IUPAC2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1
InChIInChI=1S/C20H28N2O3/c1-24-18-7-5-16(6-8-18)11-19(23)22-14-20(15-22)12-17(13-25-20)21-9-3-2-4-10-21/h5-8,17H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeyBXVHEOXTOAMEDH-KRWDZBQOSA-N
MW344.45 g/mol
LogP2.09
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 164633890) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID164633890
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1
InChIInChI=1S/C20H28N2O3/c1-24-18-7-5-16(6-8-18)11-19(23)22-14-20(15-22)12-17(13-25-20)21-9-3-2-4-10-21/h5-8,17H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeyBXVHEOXTOAMEDH-KRWDZBQOSA-N
XLogP2.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-thiophen-3-ylethanone
CID 164636350
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
1-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 84579645
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[2-(4-methoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420386
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
2-(4-methoxyphenyl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131649083
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (CID 164633890) is 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is COc1ccc(CC(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is BXVHEOXTOAMEDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-18-7-5-16(6-8-18)11-19(23)22-14-20(15-22)12-17(13-25-20)21-9-3-2-4-10-21/h5-8,17H,2-4,9-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 344.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(7S)-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 164633890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).