1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H14FNO5 — CID 119258529

IUPAC1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc2c1OCCO2)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14FNO5/c15-14(13(18)19)4-5-16(8-14)12(17)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2,(H,18,19)
InChIKeyQDEBRANBFFESES-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.10
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258529) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258529
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc2c1OCCO2)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14FNO5/c15-14(13(18)19)4-5-16(8-14)12(17)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2,(H,18,19)
InChIKeyQDEBRANBFFESES-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
(2R)-4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-methylmorpholine-2-carboxamide
CID 124997751
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 91788683
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258727
1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259234
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
2,3-dihydro-1,4-benzodioxin-5-yl(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 135118300
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258529) is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1cccc2c1OCCO2)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QDEBRANBFFESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO5/c15-14(13(18)19)4-5-16(8-14)12(17)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).