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

C29H46N2O9 — CID 158675287

IUPACtert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane
SMILESC1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O.CC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4.C11H17NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;8H,5-6H2,1-4H3;1-4H2/t10?,11-;8-;/m00./s1
InChIKeyIEKYRBUCPBYVRY-HIMGPCKBSA-N
MW566.69 g/mol
LogP4.60
Rot. Bonds4

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

tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane (PubChem CID 158675287) has the molecular formula C29H46N2O9 and a molecular weight of 566.69 g/mol. Its IUPAC name is tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane
PubChem CID158675287
Molecular FormulaC29H46N2O9
Molecular Weight566.69 g/mol
Exact Mass566.32
IUPAC Nametert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane
SMILESC1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O.CC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4.C11H17NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;8H,5-6H2,1-4H3;1-4H2/t10?,11-;8-;/m00./s1
InChIKeyIEKYRBUCPBYVRY-HIMGPCKBSA-N
XLogP4.60
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane?
The IUPAC name of 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) is tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane.
What is the SMILES notation for tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane?
The canonical SMILES for tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane is C1CCOC1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O.CC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane?
The InChIKey is IEKYRBUCPBYVRY-HIMGPCKBSA-N. The full InChI is InChI=1S/C14H21NO4.C11H17NO4.C4H8O/c1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4;1-2-4-5-3-1/h6,10-11H,1,7-8H2,2-5H3;8H,5-6H2,1-4H3;1-4H2/t10?,11-;8-;/m00./s1.
What are the key properties of tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane?
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane has a molecular weight of 566.69 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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;tert-butyl (2S)-2-acetyl-5-oxopyrrolidine-1-carboxylate;oxolane is sourced from PubChem (CID 158675287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).