butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C24H26N2O6 — CID 18287745

IUPACbutyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-2-3-10-32-24(29)16-4-6-18(7-5-16)25-23(28)17-13-22(27)26(15-17)19-8-9-20-21(14-19)31-12-11-30-20/h4-9,14,17H,2-3,10-13,15H2,1H3,(H,25,28)
InChIKeyKKZVWQCDGLKMEP-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.41
Rot. Bonds7

About butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 18287745) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID18287745
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namebutyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C24H26N2O6/c1-2-3-10-32-24(29)16-4-6-18(7-5-16)25-23(28)17-13-22(27)26(15-17)19-8-9-20-21(14-19)31-12-11-30-20/h4-9,14,17H,2-3,10-13,15H2,1H3,(H,25,28)
InChIKeyKKZVWQCDGLKMEP-UHFFFAOYSA-N
XLogP3.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18205619
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9056132
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 18287745) is butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is KKZVWQCDGLKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-2-3-10-32-24(29)16-4-6-18(7-5-16)25-23(28)17-13-22(27)26(15-17)19-8-9-20-21(14-19)31-12-11-30-20/h4-9,14,17H,2-3,10-13,15H2,1H3,(H,25,28).
What are the key properties of butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 18287745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).