1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone

C20H27NO3 — CID 131649671

IUPAC1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CC2(C1)OCCC2COCC1CC1
InChIInChI=1S/C20H27NO3/c1-15-4-2-3-5-17(15)10-19(22)21-13-20(14-21)18(8-9-24-20)12-23-11-16-6-7-16/h2-5,16,18H,6-14H2,1H3
InChIKeyYQJBTURETCWKDR-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.58
Rot. Bonds6

About 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone

1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone (PubChem CID 131649671) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
PubChem CID131649671
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CC2(C1)OCCC2COCC1CC1
InChIInChI=1S/C20H27NO3/c1-15-4-2-3-5-17(15)10-19(22)21-13-20(14-21)18(8-9-24-20)12-23-11-16-6-7-16/h2-5,16,18H,6-14H2,1H3
InChIKeyYQJBTURETCWKDR-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124821417
2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796235
(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658402
2-(2-fluorophenyl)-1-[(8R)-8-(pyridin-2-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124793887
[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(3-ethoxyphenyl)methanone
CID 131658029
(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658166
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
3-methyl-1-[8-(pyridin-2-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
CID 131669286
2-[(2-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131653736
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
1-[(8R)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124822176
2-cyclopropyl-N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]acetamide
CID 131663415

Frequently Asked Questions

What is the IUPAC name of 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone (CID 131649671) is 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CC2(C1)OCCC2COCC1CC1.
What is the InChIKey of 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is YQJBTURETCWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-15-4-2-3-5-17(15)10-19(22)21-13-20(14-21)18(8-9-24-20)12-23-11-16-6-7-16/h2-5,16,18H,6-14H2,1H3.
What are the key properties of 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?
1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 329.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 131649671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).