1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C21H23N3O5 — CID 7215237

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)c1
InChIInChI=1S/C21H23N3O5/c1-27-16-6-4-5-15(10-16)24-12-14(9-20(24)25)23-21(26)22-11-17-13-28-18-7-2-3-8-19(18)29-17/h2-8,10,14,17H,9,11-13H2,1H3,(H2,22,23,26)/t14-,17+/m1/s1
InChIKeyFUKUCABHZXZVSL-PBHICJAKSA-N
MW397.43 g/mol
LogP1.94
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7215237) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7215237
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)c1
InChIInChI=1S/C21H23N3O5/c1-27-16-6-4-5-15(10-16)24-12-14(9-20(24)25)23-21(26)22-11-17-13-28-18-7-2-3-8-19(18)29-17/h2-8,10,14,17H,9,11-13H2,1H3,(H2,22,23,26)/t14-,17+/m1/s1
InChIKeyFUKUCABHZXZVSL-PBHICJAKSA-N
XLogP1.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215038
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
1-(3,3-diphenylpropyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969759
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544271

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7215237) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1cccc(N2C[C@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)c1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is FUKUCABHZXZVSL-PBHICJAKSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-16-6-4-5-15(10-16)24-12-14(9-20(24)25)23-21(26)22-11-17-13-28-18-7-2-3-8-19(18)29-17/h2-8,10,14,17H,9,11-13H2,1H3,(H2,22,23,26)/t14-,17+/m1/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 397.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7215237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).