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

C21H31N3O5 — CID 108541015

IUPAC1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CC(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1OC
InChIInChI=1S/C21H31N3O5/c1-21(2,3)24-13-15(12-19(24)26)20(27)23-9-8-22-18(25)11-14-6-7-16(28-4)17(10-14)29-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyJZYHNJMUTXLCRC-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.13
Rot. Bonds8

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

1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108541015) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108541015
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CC(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1OC
InChIInChI=1S/C21H31N3O5/c1-21(2,3)24-13-15(12-19(24)26)20(27)23-9-8-22-18(25)11-14-6-7-16(28-4)17(10-14)29-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyJZYHNJMUTXLCRC-UHFFFAOYSA-N
XLogP1.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.13
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-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538746
(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
(3R)-1-(4-tert-butylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 1202158
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 108572335
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572321

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108541015) is 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CC(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1OC.
What is the InChIKey of 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JZYHNJMUTXLCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)24-13-15(12-19(24)26)20(27)23-9-8-22-18(25)11-14-6-7-16(28-4)17(10-14)29-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,22,25)(H,23,27).
What are the key properties of 1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 1.13, 8 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-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108541015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).