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

C20H18FNO5 — CID 9477254

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H18FNO5/c21-16-7-14-10-25-12-27-19(14)15(8-16)11-26-20(24)13-3-1-4-17(9-13)22-6-2-5-18(22)23/h1,3-4,7-9H,2,5-6,10-12H2
InChIKeyKVBFZFCUFQWLTP-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.18
Rot. Bonds4

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

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9477254) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9477254
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H18FNO5/c21-16-7-14-10-25-12-27-19(14)15(8-16)11-26-20(24)13-3-1-4-17(9-13)22-6-2-5-18(22)23/h1,3-4,7-9H,2,5-6,10-12H2
InChIKeyKVBFZFCUFQWLTP-UHFFFAOYSA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9476010
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 55842518
[2-(3-fluorophenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8678174
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728080
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085422
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728498
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726445
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 18202987
(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
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380305

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (CID 9477254) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate is O=C(OCc1cc(F)cc2c1OCOC2)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is KVBFZFCUFQWLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c21-16-7-14-10-25-12-27-19(14)15(8-16)11-26-20(24)13-3-1-4-17(9-13)22-6-2-5-18(22)23/h1,3-4,7-9H,2,5-6,10-12H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 371.36 g/mol, XLogP of 3.18, 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 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).