1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide

C20H19BrN2O4 — CID 55834549

IUPAC1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C20H19BrN2O4/c21-14-2-1-3-15(11-14)23-7-6-16(20(23)25)19(24)22-12-13-4-5-17-18(10-13)27-9-8-26-17/h1-5,10-11,16H,6-9,12H2,(H,22,24)
InChIKeyRNEZPOTXLCSKKK-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.89
Rot. Bonds4

About 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 55834549) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID55834549
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C20H19BrN2O4/c21-14-2-1-3-15(11-14)23-7-6-16(20(23)25)19(24)22-12-13-4-5-17-18(10-13)27-9-8-26-17/h1-5,10-11,16H,6-9,12H2,(H,22,24)
InChIKeyRNEZPOTXLCSKKK-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromo-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062571
(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079978
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 97082940
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 55883884
(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 52533801
1-(3-bromophenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-oxopyrrolidine-3-carboxamide
CID 55847742
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide (CID 55834549) is 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)C1CCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is RNEZPOTXLCSKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-14-2-1-3-15(11-14)23-7-6-16(20(23)25)19(24)22-12-13-4-5-17-18(10-13)27-9-8-26-17/h1-5,10-11,16H,6-9,12H2,(H,22,24).
What are the key properties of 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55834549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).