N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide

C20H20N2O4 — CID 7564037

IUPACN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C20H20N2O4/c1-13-3-2-4-14(9-13)20(24)21-15-10-19(23)22(12-15)16-5-6-17-18(11-16)26-8-7-25-17/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQRJXUKXNNJHSEH-HNNXBMFYSA-N
MW352.39 g/mol
LogP2.30
Rot. Bonds3

About N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide

N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 7564037) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
PubChem CID7564037
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C20H20N2O4/c1-13-3-2-4-14(9-13)20(24)21-15-10-19(23)22(12-15)16-5-6-17-18(11-16)26-8-7-25-17/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQRJXUKXNNJHSEH-HNNXBMFYSA-N
XLogP2.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564030
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822351
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7547623
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7552241
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3,5-dimethoxybenzamide
CID 16822345
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea
CID 7552286
1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7244323
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea
CID 18572740
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 16822230
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7548914

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide (CID 7564037) is N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide?
The InChIKey is QRJXUKXNNJHSEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-3-2-4-14(9-13)20(24)21-15-10-19(23)22(12-15)16-5-6-17-18(11-16)26-8-7-25-17/h2-6,9,11,15H,7-8,10,12H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide?
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 352.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 7564037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).