3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C20H23NO5 — CID 57004854

IUPAC3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)COC(c2ccccc2)OC1C(=O)c1cc[nH]c1CCC(=O)O
InChIInChI=1S/C20H23NO5/c1-20(2)12-25-19(13-6-4-3-5-7-13)26-18(20)17(24)14-10-11-21-15(14)8-9-16(22)23/h3-7,10-11,18-19,21H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyUFEHQHBKSVCICL-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.36
Rot. Bonds6

About 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57004854) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57004854
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)COC(c2ccccc2)OC1C(=O)c1cc[nH]c1CCC(=O)O
InChIInChI=1S/C20H23NO5/c1-20(2)12-25-19(13-6-4-3-5-7-13)26-18(20)17(24)14-10-11-21-15(14)8-9-16(22)23/h3-7,10-11,18-19,21H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyUFEHQHBKSVCICL-UHFFFAOYSA-N
XLogP3.36
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57004854) is 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CC1(C)COC(c2ccccc2)OC1C(=O)c1cc[nH]c1CCC(=O)O.
What is the InChIKey of 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is UFEHQHBKSVCICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2)12-25-19(13-6-4-3-5-7-13)26-18(20)17(24)14-10-11-21-15(14)8-9-16(22)23/h3-7,10-11,18-19,21H,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57004854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).