2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid

C21H23NO4 — CID 136550403

IUPAC2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C21H23NO4/c23-21(24)16-6-2-1-5-15(16)10-12-22-11-4-8-18(22)17-7-3-9-19-20(17)26-14-13-25-19/h1-3,5-7,9,18H,4,8,10-14H2,(H,23,24)
InChIKeyCZRONWKUFSXOKP-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 136550403) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID136550403
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCN1CCCC1c1cccc2c1OCCO2
InChIInChI=1S/C21H23NO4/c23-21(24)16-6-2-1-5-15(16)10-12-22-11-4-8-18(22)17-7-3-9-19-20(17)26-14-13-25-19/h1-3,5-7,9,18H,4,8,10-14H2,(H,23,24)
InChIKeyCZRONWKUFSXOKP-UHFFFAOYSA-N
XLogP3.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidine
CID 166187206
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95175085
(2S)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one
CID 119314970
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95175088
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314979
(4S)-4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 95175096
3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119768705
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 120562051
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid (CID 136550403) is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCN1CCCC1c1cccc2c1OCCO2.
What is the InChIKey of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is CZRONWKUFSXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21(24)16-6-2-1-5-15(16)10-12-22-11-4-8-18(22)17-7-3-9-19-20(17)26-14-13-25-19/h1-3,5-7,9,18H,4,8,10-14H2,(H,23,24).
What are the key properties of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid?
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 136550403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).