1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one

C23H33N3O4 — CID 108535415

IUPAC1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C
InChIInChI=1S/C23H33N3O4/c1-16-7-6-8-19(17(16)2)30-15-21(28)24-9-11-25(12-10-24)22(29)18-13-20(27)26(14-18)23(3,4)5/h6-8,18H,9-15H2,1-5H3
InChIKeyDQFXDLILKKKIDG-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.00
Rot. Bonds4

About 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one

1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 108535415) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID108535415
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C
InChIInChI=1S/C23H33N3O4/c1-16-7-6-8-19(17(16)2)30-15-21(28)24-9-11-25(12-10-24)22(29)18-13-20(27)26(14-18)23(3,4)5/h6-8,18H,9-15H2,1-5H3
InChIKeyDQFXDLILKKKIDG-UHFFFAOYSA-N
XLogP2.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17081187
1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 108535415) is 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cccc(OCC(=O)N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C.
What is the InChIKey of 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is DQFXDLILKKKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-7-6-8-19(17(16)2)30-15-21(28)24-9-11-25(12-10-24)22(29)18-13-20(27)26(14-18)23(3,4)5/h6-8,18H,9-15H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).