ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate

C14H23NO4 — CID 104512278

IUPACethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO4/c1-5-19-13(18)7-11(16)9-15-8-10(6-12(15)17)14(2,3)4/h10H,5-9H2,1-4H3
InChIKeyHNEYBJWXPPRQCH-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate

ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate (PubChem CID 104512278) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate
PubChem CID104512278
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO4/c1-5-19-13(18)7-11(16)9-15-8-10(6-12(15)17)14(2,3)4/h10H,5-9H2,1-4H3
InChIKeyHNEYBJWXPPRQCH-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-(3-methoxy-2-oxopropyl)pyrrolidin-2-one
CID 107507877
methyl 2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]acetate
CID 175386535
butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate
CID 67565124
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)acetate
CID 53396184
3-(4-tert-butyl-2-oxopyrrolidin-1-yl)-2,2-dimethylpropanehydrazide
CID 104512871
N-(4-aminophenyl)-2-(4-tert-butyl-2-oxopyrrolidin-1-yl)acetamide
CID 104510942
1-(3-amino-2-ethoxypropyl)-4-tert-butylpyrrolidin-2-one
CID 104511049
4-tert-butyl-1-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512255
1-[(2R)-2-aminopropyl]-4-tert-butylpyrrolidin-2-one
CID 104511523
ethyl 2-[(4R)-2-oxo-4-pentylpyrrolidin-1-yl]acetate
CID 68572704
1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511319
ethyl 4-(3-methyl-4-oxopiperidin-1-yl)-3-oxobutanoate
CID 114501322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate (CID 104512278) is ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CC(C(C)(C)C)CC1=O.
What is the InChIKey of ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The InChIKey is HNEYBJWXPPRQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-19-13(18)7-11(16)9-15-8-10(6-12(15)17)14(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate has a molecular weight of 269.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 104512278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).