1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea

C21H23N3O6 — CID 40922689

IUPAC1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OC)c1
InChIInChI=1S/C21H23N3O6/c1-27-16-6-14(7-17(9-16)28-2)23-21(26)22-10-13-5-20(25)24(11-13)15-3-4-18-19(8-15)30-12-29-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyFDJOWNKKRHENJV-ZDUSSCGKSA-N
MW413.43 g/mol
LogP2.61
Rot. Bonds6

About 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea

1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 40922689) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID40922689
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OC)c1
InChIInChI=1S/C21H23N3O6/c1-27-16-6-14(7-17(9-16)28-2)23-21(26)22-10-13-5-20(25)24(11-13)15-3-4-18-19(8-15)30-12-29-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyFDJOWNKKRHENJV-ZDUSSCGKSA-N
XLogP2.61
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 16920244
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16919234
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
CID 16918417

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea (CID 40922689) is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OC)c1.
What is the InChIKey of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is FDJOWNKKRHENJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-27-16-6-14(7-17(9-16)28-2)23-21(26)22-10-13-5-20(25)24(11-13)15-3-4-18-19(8-15)30-12-29-18/h3-4,6-9,13H,5,10-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea?
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 413.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 40922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).