tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane

C18H29NO5 — CID 91053583

IUPACtert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
SMILESC1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;1-4H2/t10?,11-;/m0./s1
InChIKeyZAQPAEUWIGINRI-GQNCZFCYSA-N
MW339.43 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane

tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane (PubChem CID 91053583) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
PubChem CID91053583
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
SMILESC1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;1-4H2/t10?,11-;/m0./s1
InChIKeyZAQPAEUWIGINRI-GQNCZFCYSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705563
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58705646
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 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
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
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate;tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane
CID 158581976
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane
CID 158675287
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl 2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane
CID 158675288
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate;tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane
CID 159164781
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate;tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 159217427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane?
The IUPAC name of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane (CID 91053583) is tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane.
What is the SMILES notation for tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane?
The canonical SMILES for tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane is C1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane?
The InChIKey is ZAQPAEUWIGINRI-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H21NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;1-4H2/t10?,11-;/m0./s1.
What are the key properties of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane?
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane has a molecular weight of 339.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;oxolane is sourced from PubChem (CID 91053583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).