1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea

C18H17N3O4 — CID 7209067

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c22-17-9-13(10-21(17)14-4-2-1-3-5-14)20-18(23)19-12-6-7-15-16(8-12)25-11-24-15/h1-8,13H,9-11H2,(H2,19,20,23)/t13-/m0/s1
InChIKeyPDNGEAPYVSRHPD-ZDUSSCGKSA-N
MW339.35 g/mol
LogP2.34
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea (PubChem CID 7209067) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
PubChem CID7209067
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c22-17-9-13(10-21(17)14-4-2-1-3-5-14)20-18(23)19-12-6-7-15-16(8-12)25-11-24-15/h1-8,13H,9-11H2,(H2,19,20,23)/t13-/m0/s1
InChIKeyPDNGEAPYVSRHPD-ZDUSSCGKSA-N
XLogP2.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545399
N-[3-[(5-oxo-1-phenylpyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 18564099
1-(4-methylphenyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969282
1-(4-bromophenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513457
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876996
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea (CID 7209067) is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea is O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The InChIKey is PDNGEAPYVSRHPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17-9-13(10-21(17)14-4-2-1-3-5-14)20-18(23)19-12-6-7-15-16(8-12)25-11-24-15/h1-8,13H,9-11H2,(H2,19,20,23)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea has a molecular weight of 339.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 7209067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).