N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide

C18H23N2O4- — CID 2006792

IUPACN-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
SMILESCCCCCCC(=O)N([O-])[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23N2O4/c1-2-3-4-8-11-16(21)20(24)15-12-17(22)19(18(15)23)13-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3/q-1/t15-/m0/s1
InChIKeyUCJLPTXMAKYGKY-HNNXBMFYSA-N
MW331.39 g/mol
LogP2.61
Rot. Bonds8

About N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide

N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide (PubChem CID 2006792) has the molecular formula C18H23N2O4- and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
PubChem CID2006792
Molecular FormulaC18H23N2O4-
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
SMILESCCCCCCC(=O)N([O-])[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23N2O4/c1-2-3-4-8-11-16(21)20(24)15-12-17(22)19(18(15)23)13-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3/q-1/t15-/m0/s1
InChIKeyUCJLPTXMAKYGKY-HNNXBMFYSA-N
XLogP2.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.61
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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Related Compounds

N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-N-oxidohexanamide
CID 2025093
(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
1-benzyl-3-(5-oxononan-4-yl)pyrrolidine-2,5-dione
CID 139259755
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-ethyldecanal
CID 139259704
1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione
CID 154985863
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
N-ethyl-N-phenyloctadecanamide
CID 151424183
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
1-benzyl-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 42897610
N,N'-bis[(1-benzyl-2,5-dioxopyrrolidin-3-yl)methyl]oxamide
CID 11191037

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide?
The IUPAC name of N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide (CID 2006792) is N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide.
What is the SMILES notation for N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide?
The canonical SMILES for N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide is CCCCCCC(=O)N([O-])[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide?
The InChIKey is UCJLPTXMAKYGKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N2O4/c1-2-3-4-8-11-16(21)20(24)15-12-17(22)19(18(15)23)13-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3/q-1/t15-/m0/s1.
What are the key properties of N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide?
N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide has a molecular weight of 331.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide is sourced from PubChem (CID 2006792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).