2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

C22H31NO4 — CID 124796344

IUPAC2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC3(C[C@H](OCC4CCOCC4)CCO3)C2)cc1
InChIInChI=1S/C22H31NO4/c1-17-2-4-18(5-3-17)12-21(24)23-15-22(16-23)13-20(8-11-27-22)26-14-19-6-9-25-10-7-19/h2-5,19-20H,6-16H2,1H3/t20-/m1/s1
InChIKeyUQKSJCIQJLPJMW-HXUWFJFHSA-N
MW373.49 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 124796344) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID124796344
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC3(C[C@H](OCC4CCOCC4)CCO3)C2)cc1
InChIInChI=1S/C22H31NO4/c1-17-2-4-18(5-3-17)12-21(24)23-15-22(16-23)13-20(8-11-27-22)26-14-19-6-9-25-10-7-19/h2-5,19-20H,6-16H2,1H3/t20-/m1/s1
InChIKeyUQKSJCIQJLPJMW-HXUWFJFHSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124792285
2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792912
2-cyclopropyl-1-[(8S)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124788334
2-(4-methylphenyl)-1-[(8R)-8-(pyridin-2-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124794996
2-(4-methylphenyl)-1-[(8R)-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124796331
furan-3-yl-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124797123
3-(4-chlorophenyl)-1-[(8S)-8-(cyclopropylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one
CID 124797121
[(8S)-8-(cyclopropylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(furan-2-yl)methanone
CID 124787501
(8R)-2-(furan-3-ylmethyl)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124805158
[(8S)-8-(cyclopropylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(4-methoxyphenyl)methanone
CID 124819828
2-[[(8S)-2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124813090
[8-(cyclopropylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 131654505

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 124796344) is 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is Cc1ccc(CC(=O)N2CC3(C[C@H](OCC4CCOCC4)CCO3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is UQKSJCIQJLPJMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31NO4/c1-17-2-4-18(5-3-17)12-21(24)23-15-22(16-23)13-20(8-11-27-22)26-14-19-6-9-25-10-7-19/h2-5,19-20H,6-16H2,1H3/t20-/m1/s1.
What are the key properties of 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 373.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 124796344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).