1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C20H29N3O5 — CID 108538746

IUPAC1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(OC)c1C(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)23-12-13(11-16(23)24)18(25)21-9-10-22-19(26)17-14(27-4)7-6-8-15(17)28-5/h6-8,13H,9-12H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyZXIHNMUEBGRAHA-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.20
Rot. Bonds7

About 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108538746) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108538746
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(OC)c1C(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)23-12-13(11-16(23)24)18(25)21-9-10-22-19(26)17-14(27-4)7-6-8-15(17)28-5/h6-8,13H,9-12H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyZXIHNMUEBGRAHA-UHFFFAOYSA-N
XLogP1.20
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108541015
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 108572335
1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572321
1-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70736946
(3S)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438279
(3R)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438277
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
1-tert-butyl-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18885871
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3R)-1-(3-chlorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 29134608
1-tert-butyl-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 128645425

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108538746) is 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(OC)c1C(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZXIHNMUEBGRAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)23-12-13(11-16(23)24)18(25)21-9-10-22-19(26)17-14(27-4)7-6-8-15(17)28-5/h6-8,13H,9-12H2,1-5H3,(H,21,25)(H,22,26).
What are the key properties of 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).