tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

C17H25NO4 — CID 58705563

IUPACtert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6/h7-8,13H,1-2,9-11H2,3-6H3
InChIKeyUZQWZHXRAICRCX-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 58705563) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID58705563
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6/h7-8,13H,1-2,9-11H2,3-6H3
InChIKeyUZQWZHXRAICRCX-UHFFFAOYSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 58605319
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58705646
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908543
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58908555
tert-butyl (5S)-5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908815
tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 58909040
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
CID 91053583
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
CID 91056174
tert-butyl (3R,5S)-5-formyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 129171943
(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one;methane;1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
CID 157847289
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate;tert-butyl (5S)-5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane
CID 158581975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate (CID 58705563) is tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is C=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is UZQWZHXRAICRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6/h7-8,13H,1-2,9-11H2,3-6H3.
What are the key properties of tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58705563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).