(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate

C21H20FNO5 — CID 9476010

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C21H20FNO5/c22-17-9-15-11-26-13-28-20(15)16(10-17)12-27-21(25)14-4-6-18(7-5-14)23-8-2-1-3-19(23)24/h4-7,9-10H,1-3,8,11-13H2
InChIKeyOMGOEJUZEMUENG-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.57
Rot. Bonds4

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate (PubChem CID 9476010) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
PubChem CID9476010
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C21H20FNO5/c22-17-9-15-11-26-13-28-20(15)16(10-17)12-27-21(25)14-4-6-18(7-5-14)23-8-2-1-3-19(23)24/h4-7,9-10H,1-3,8,11-13H2
InChIKeyOMGOEJUZEMUENG-UHFFFAOYSA-N
XLogP3.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477254
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 55842518
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55475183
(5-fluoro-2-methoxyphenyl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952819
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 24557972
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate (CID 9476010) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate is O=C(OCc1cc(F)cc2c1OCOC2)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate?
The InChIKey is OMGOEJUZEMUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c22-17-9-15-11-26-13-28-20(15)16(10-17)12-27-21(25)14-4-6-18(7-5-14)23-8-2-1-3-19(23)24/h4-7,9-10H,1-3,8,11-13H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate has a molecular weight of 385.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate is sourced from PubChem (CID 9476010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).