(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C19H16BrN3O4 — CID 92913497

IUPAC(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H16BrN3O4/c20-14-7-16-15(26-10-27-16)6-12(14)8-22-23-19(25)17-13(9-21-18(17)24)11-4-2-1-3-5-11/h1-8,13,17H,9-10H2,(H,21,24)(H,23,25)/b22-8-/t13-,17+/m1/s1
InChIKeyPTJPWELXLPMEHL-JHUHVHRHSA-N
MW430.26 g/mol
LogP2.16
Rot. Bonds4

About (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 92913497) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID92913497
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H16BrN3O4/c20-14-7-16-15(26-10-27-16)6-12(14)8-22-23-19(25)17-13(9-21-18(17)24)11-4-2-1-3-5-11/h1-8,13,17H,9-10H2,(H,21,24)(H,23,25)/b22-8-/t13-,17+/m1/s1
InChIKeyPTJPWELXLPMEHL-JHUHVHRHSA-N
XLogP2.16
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 2866348
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(3R,4R)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332730
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
(3S,4R)-N-[(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1224904
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 92913497) is (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is PTJPWELXLPMEHL-JHUHVHRHSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c20-14-7-16-15(26-10-27-16)6-12(14)8-22-23-19(25)17-13(9-21-18(17)24)11-4-2-1-3-5-11/h1-8,13,17H,9-10H2,(H,21,24)(H,23,25)/b22-8-/t13-,17+/m1/s1.
What are the key properties of (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 430.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92913497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).