1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

C17H23N3O4 — CID 7552143

IUPAC1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)19-16(22)18-11-8-15(21)20(10-11)12-4-5-13-14(9-12)24-7-6-23-13/h4-5,9,11H,6-8,10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyIJVZLCJSZFLLKA-LLVKDONJSA-N
MW333.39 g/mol
LogP1.66
Rot. Bonds2

About 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7552143) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7552143
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
SMILESCC(C)(C)NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)19-16(22)18-11-8-15(21)20(10-11)12-4-5-13-14(9-12)24-7-6-23-13/h4-5,9,11H,6-8,10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyIJVZLCJSZFLLKA-LLVKDONJSA-N
XLogP1.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 7552173
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
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-(2,5-dimethylphenyl)urea
CID 7552286
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 43970603
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea
CID 18572740
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 7552143) is 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is CC(C)(C)NC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is IJVZLCJSZFLLKA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)19-16(22)18-11-8-15(21)20(10-11)12-4-5-13-14(9-12)24-7-6-23-13/h4-5,9,11H,6-8,10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7552143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).