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

C18H23NO5 — CID 119174278

IUPAC(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCC[C@H](C(=O)O)C3)c2O1
InChIInChI=1S/C18H23NO5/c1-18(2)9-12-5-3-7-14(16(12)24-18)23-11-15(20)19-8-4-6-13(10-19)17(21)22/h3,5,7,13H,4,6,8-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyZBBBHWFXJUFRBY-ZDUSSCGKSA-N
MW333.38 g/mol
LogP2.10
Rot. Bonds4

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

(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid (PubChem CID 119174278) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
PubChem CID119174278
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCC[C@H](C(=O)O)C3)c2O1
InChIInChI=1S/C18H23NO5/c1-18(2)9-12-5-3-7-14(16(12)24-18)23-11-15(20)19-8-4-6-13(10-19)17(21)22/h3,5,7,13H,4,6,8-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyZBBBHWFXJUFRBY-ZDUSSCGKSA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051
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-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
methyl 2-[(3R)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982196
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
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-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 71798806

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid (CID 119174278) is (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid is CC1(C)Cc2cccc(OCC(=O)N3CCC[C@H](C(=O)O)C3)c2O1.
What is the InChIKey of (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZBBBHWFXJUFRBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)9-12-5-3-7-14(16(12)24-18)23-11-15(20)19-8-4-6-13(10-19)17(21)22/h3,5,7,13H,4,6,8-11H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).