1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C18H23F2N3O3 — CID 108572321

IUPAC1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCNC(=O)c2ccc(F)cc2F)CC1=O
InChIInChI=1S/C18H23F2N3O3/c1-18(2,3)23-10-11(8-15(23)24)16(25)21-6-7-22-17(26)13-5-4-12(19)9-14(13)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyNVZOCVROAFRBOF-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.46
Rot. Bonds5

About 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108572321) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108572321
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCNC(=O)c2ccc(F)cc2F)CC1=O
InChIInChI=1S/C18H23F2N3O3/c1-18(2,3)23-10-11(8-15(23)24)16(25)21-6-7-22-17(26)13-5-4-12(19)9-14(13)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyNVZOCVROAFRBOF-UHFFFAOYSA-N
XLogP1.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538746
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
1-tert-butyl-N-[2-(4-fluorophenyl)sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 46978089
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 108572335
1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108541015
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
1-tert-butyl-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18885871
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651
(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
CID 97110470

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108572321) is 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)NCCNC(=O)c2ccc(F)cc2F)CC1=O.
What is the InChIKey of 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NVZOCVROAFRBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c1-18(2,3)23-10-11(8-15(23)24)16(25)21-6-7-22-17(26)13-5-4-12(19)9-14(13)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 367.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108572321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).