6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H25NO6 — CID 119175386

IUPAC6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1cc(CC(=O)N2CCC3(CC2)CC3C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-24-14-8-12(9-15(25-2)17(14)26-3)10-16(21)20-6-4-19(5-7-20)11-13(19)18(22)23/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)
InChIKeyKFSLJRFOBHJOHO-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.97
Rot. Bonds6

About 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175386) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175386
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1cc(CC(=O)N2CCC3(CC2)CC3C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-24-14-8-12(9-15(25-2)17(14)26-3)10-16(21)20-6-4-19(5-7-20)11-13(19)18(22)23/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)
InChIKeyKFSLJRFOBHJOHO-UHFFFAOYSA-N
XLogP1.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175564
6-[2-(4-methoxy-1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514837
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321
1-(3,4-dichlorophenyl)-N-[6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]cyclopropane-1-carboxamide
CID 171681695
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
(2S)-6-propanoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 174002395
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 55905804

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175386) is 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is COc1cc(CC(=O)N2CCC3(CC2)CC3C(=O)O)cc(OC)c1OC.
What is the InChIKey of 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is KFSLJRFOBHJOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-24-14-8-12(9-15(25-2)17(14)26-3)10-16(21)20-6-4-19(5-7-20)11-13(19)18(22)23/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23).
What are the key properties of 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).