1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide

C20H19BrN2O4 — CID 42997877

IUPAC1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H19BrN2O4/c21-15-9-17-18(27-7-6-26-17)10-16(15)22-20(25)14-8-19(24)23(12-14)11-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,22,25)
InChIKeyULUJVJZZTXPOEB-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.21
Rot. Bonds4

About 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42997877) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42997877
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C20H19BrN2O4/c21-15-9-17-18(27-7-6-26-17)10-16(15)22-20(25)14-8-19(24)23(12-14)11-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,22,25)
InChIKeyULUJVJZZTXPOEB-UHFFFAOYSA-N
XLogP3.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40974865
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506
1-benzyl-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 24979026
(3R)-1-benzyl-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502392
(3S)-1-benzyl-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502393
1-benzyl-N-(2-tert-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17396518
methyl 2-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 41118744
(3R)-1-benzyl-5-oxo-N-(2-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 40625044
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
1-benzyl-N-[2-(2-chlorophenoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 24514266

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide (CID 42997877) is 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ULUJVJZZTXPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-9-17-18(27-7-6-26-17)10-16(15)22-20(25)14-8-19(24)23(12-14)11-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,22,25).
What are the key properties of 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42997877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).