1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C18H23N3O5 — CID 7244288

IUPAC1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H23N3O5/c22-17-8-12(20-18(23)19-10-14-2-1-5-24-14)11-21(17)13-3-4-15-16(9-13)26-7-6-25-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H2,19,20,23)/t12-,14+/m1/s1
InChIKeyXFLMZTGYLKKWGN-OCCSQVGLSA-N
MW361.40 g/mol
LogP1.04
Rot. Bonds4

About 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 7244288) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID7244288
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H23N3O5/c22-17-8-12(20-18(23)19-10-14-2-1-5-24-14)11-21(17)13-3-4-15-16(9-13)26-7-6-25-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H2,19,20,23)/t12-,14+/m1/s1
InChIKeyXFLMZTGYLKKWGN-OCCSQVGLSA-N
XLogP1.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 18564498
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 7215394
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7215392
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]urea
CID 7552318
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7216038
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41076575
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7552232
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 7244288) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NC[C@@H]1CCCO1)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is XFLMZTGYLKKWGN-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17-8-12(20-18(23)19-10-14-2-1-5-24-14)11-21(17)13-3-4-15-16(9-13)26-7-6-25-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H2,19,20,23)/t12-,14+/m1/s1.
What are the key properties of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 361.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 7244288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).