1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid

C19H25NO5 — CID 122113051

IUPAC1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H25NO5/c1-12-7-8-14(18(22)23)10-20(12)16(21)11-24-15-6-4-5-13-9-19(2,3)25-17(13)15/h4-6,12,14H,7-11H2,1-3H3,(H,22,23)
InChIKeyZRYBJXCZLNVPDH-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.49
Rot. Bonds4

About 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113051) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113051
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C19H25NO5/c1-12-7-8-14(18(22)23)10-20(12)16(21)11-24-15-6-4-5-13-9-19(2,3)25-17(13)15/h4-6,12,14H,7-11H2,1-3H3,(H,22,23)
InChIKeyZRYBJXCZLNVPDH-UHFFFAOYSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297087
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 122273090
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2446803
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 90594891
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
CID 77005442
methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982196

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid (CID 122113051) is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is ZRYBJXCZLNVPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-7-8-14(18(22)23)10-20(12)16(21)11-24-15-6-4-5-13-9-19(2,3)25-17(13)15/h4-6,12,14H,7-11H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).