6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H25NO4 — CID 119174466

IUPAC6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-15-6-3-14(4-7-15)5-8-17(21)20-11-9-19(10-12-20)13-16(19)18(22)23/h3-4,6-7,16H,2,5,8-13H2,1H3,(H,22,23)
InChIKeyTVWPHUOOVSCEBJ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.73
Rot. Bonds6

About 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174466) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174466
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C19H25NO4/c1-2-24-15-6-3-14(4-7-15)5-8-17(21)20-11-9-19(10-12-20)13-16(19)18(22)23/h3-4,6-7,16H,2,5,8-13H2,1H3,(H,22,23)
InChIKeyTVWPHUOOVSCEBJ-UHFFFAOYSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
8-[3-(4-ethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56798699
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175164
6-(4-naphthalen-2-ylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514748
6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174750
(2S)-6-propanoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 174002395
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
3-(4-ethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 51092050

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174466) is 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CCOc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is TVWPHUOOVSCEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-24-15-6-3-14(4-7-15)5-8-17(21)20-11-9-19(10-12-20)13-16(19)18(22)23/h3-4,6-7,16H,2,5,8-13H2,1H3,(H,22,23).
What are the key properties of 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).