1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

C21H23NO4S — CID 41187766

IUPAC1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H23NO4S/c1-14-4-8-20(27-14)17(23)6-9-21(24)22-10-2-3-16(22)15-5-7-18-19(13-15)26-12-11-25-18/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3/t16-/m1/s1
InChIKeyURZGJXXQKXIGCH-MRXNPFEDSA-N
MW385.49 g/mol
LogP4.15
Rot. Bonds5

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (PubChem CID 41187766) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
PubChem CID41187766
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H23NO4S/c1-14-4-8-20(27-14)17(23)6-9-21(24)22-10-2-3-16(22)15-5-7-18-19(13-15)26-12-11-25-18/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3/t16-/m1/s1
InChIKeyURZGJXXQKXIGCH-MRXNPFEDSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
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]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95579710
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55306600
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (CID 41187766) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The InChIKey is URZGJXXQKXIGCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-4-8-20(27-14)17(23)6-9-21(24)22-10-2-3-16(22)15-5-7-18-19(13-15)26-12-11-25-18/h4-5,7-8,13,16H,2-3,6,9-12H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione has a molecular weight of 385.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 41187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).