N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide

C16H19N2O4- — CID 2025093

IUPACN-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide
SMILESCCCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H19N2O4/c1-2-3-5-10-14(19)18(22)13-11-15(20)17(16(13)21)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3/q-1/t13-/m0/s1
InChIKeyDQMPBLPBFQYXTB-ZDUSSCGKSA-N
MW303.34 g/mol
LogP2.23
Rot. Bonds6

About N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide

N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide (PubChem CID 2025093) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide
PubChem CID2025093
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide
SMILESCCCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H19N2O4/c1-2-3-5-10-14(19)18(22)13-11-15(20)17(16(13)21)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3/q-1/t13-/m0/s1
InChIKeyDQMPBLPBFQYXTB-ZDUSSCGKSA-N
XLogP2.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide?
The IUPAC name of N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide (CID 2025093) is N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide.
What is the SMILES notation for N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide?
The canonical SMILES for N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide is CCCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide?
The InChIKey is DQMPBLPBFQYXTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N2O4/c1-2-3-5-10-14(19)18(22)13-11-15(20)17(16(13)21)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3/q-1/t13-/m0/s1.
What are the key properties of N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide?
N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide has a molecular weight of 303.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide is sourced from PubChem (CID 2025093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).