(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C20H18FNO5 — CID 8961518

IUPAC(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1ccccc1F)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H18FNO5/c21-16-4-2-1-3-13(16)12-27-20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-8-7-25-17/h1-6,10,14H,7-9,11-12H2/t14-/m1/s1
InChIKeyHGJITLYZVQZMNA-CQSZACIVSA-N
MW371.36 g/mol
LogP2.69
Rot. Bonds4

About (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8961518) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8961518
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1ccccc1F)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H18FNO5/c21-16-4-2-1-3-13(16)12-27-20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-8-7-25-17/h1-6,10,14H,7-9,11-12H2/t14-/m1/s1
InChIKeyHGJITLYZVQZMNA-CQSZACIVSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41123905
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 92830207
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 24552147
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(4-fluorophenyl) (3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 31860794
(2,5-dichlorophenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7918211

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 8961518) is (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(OCc1ccccc1F)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HGJITLYZVQZMNA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18FNO5/c21-16-4-2-1-3-13(16)12-27-20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-8-7-25-17/h1-6,10,14H,7-9,11-12H2/t14-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 371.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8961518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).