[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone

C21H23NO5 — CID 39910749

IUPAC[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO5/c1-24-15-6-8-18(25-2)16(13-15)21(23)22-9-3-4-17(22)14-5-7-19-20(12-14)27-11-10-26-19/h5-8,12-13,17H,3-4,9-11H2,1-2H3/t17-/m0/s1
InChIKeyDOYMEFGXBKQPBW-KRWDZBQOSA-N
MW369.42 g/mol
LogP3.45
Rot. Bonds4

About [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone (PubChem CID 39910749) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
PubChem CID39910749
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO5/c1-24-15-6-8-18(25-2)16(13-15)21(23)22-9-3-4-17(22)14-5-7-19-20(12-14)27-11-10-26-19/h5-8,12-13,17H,3-4,9-11H2,1-2H3/t17-/m0/s1
InChIKeyDOYMEFGXBKQPBW-KRWDZBQOSA-N
XLogP3.45
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 25478685
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 112766874
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The IUPAC name of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone (CID 39910749) is [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone is COc1ccc(OC)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
The InChIKey is DOYMEFGXBKQPBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-24-15-6-8-18(25-2)16(13-15)21(23)22-9-3-4-17(22)14-5-7-19-20(12-14)27-11-10-26-19/h5-8,12-13,17H,3-4,9-11H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone?
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 39910749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).