[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone

C21H23NO4 — CID 25491169

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO4/c1-2-24-17-8-5-15(6-9-17)21(23)22-11-3-4-18(22)16-7-10-19-20(14-16)26-13-12-25-19/h5-10,14,18H,2-4,11-13H2,1H3/t18-/m1/s1
InChIKeyAFHMLWHLUNBKLL-GOSISDBHSA-N
MW353.42 g/mol
LogP3.83
Rot. Bonds4

About [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 25491169) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID25491169
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO4/c1-2-24-17-8-5-15(6-9-17)21(23)22-11-3-4-18(22)16-7-10-19-20(14-16)26-13-12-25-19/h5-10,14,18H,2-4,11-13H2,1H3/t18-/m1/s1
InChIKeyAFHMLWHLUNBKLL-GOSISDBHSA-N
XLogP3.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[4-(diethylaminomethyl)phenyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55667905
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
4-(4-bromophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butan-1-one
CID 41213888
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone (CID 25491169) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is AFHMLWHLUNBKLL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-24-17-8-5-15(6-9-17)21(23)22-11-3-4-18(22)16-7-10-19-20(14-16)26-13-12-25-19/h5-10,14,18H,2-4,11-13H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 353.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 25491169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).