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

C16H23NO5 — CID 56991168

IUPAC3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2CCC(=O)O)O1
InChIInChI=1S/C16H23NO5/c1-15(2)9-21-16(3,4)22-14(15)13(20)10-7-8-17-11(10)5-6-12(18)19/h7-8,14,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyCMWKDSRTWHYKIH-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.39
Rot. Bonds5

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

3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 56991168) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID56991168
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2CCC(=O)O)O1
InChIInChI=1S/C16H23NO5/c1-15(2)9-21-16(3,4)22-14(15)13(20)10-7-8-17-11(10)5-6-12(18)19/h7-8,14,17H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyCMWKDSRTWHYKIH-UHFFFAOYSA-N
XLogP2.39
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 56991168) is 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2CCC(=O)O)O1.
What is the InChIKey of 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is CMWKDSRTWHYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2)9-21-16(3,4)22-14(15)13(20)10-7-8-17-11(10)5-6-12(18)19/h7-8,14,17H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56991168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).