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

C35H56N2O8 — CID 159164781

IUPACtert-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
SMILESC1CCOC1.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H27NO3.C14H21NO4.C4H8O/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h7-8,14H,1-2,9-12H2,3-6H3;6,10-11H,1,7-8H2,2-5H3;1-4H2/t14-;10?,11-;/m00./s1
InChIKeyKKXWVVKRTRFPMH-BJESFJCCSA-N
MW632.84 g/mol
LogP6.82
Rot. Bonds8

About 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

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 (PubChem CID 159164781) has the molecular formula C35H56N2O8 and a molecular weight of 632.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159164781
Molecular FormulaC35H56N2O8
Molecular Weight632.84 g/mol
Exact Mass632.40
IUPAC Nametert-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
SMILESC1CCOC1.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H27NO3.C14H21NO4.C4H8O/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h7-8,14H,1-2,9-12H2,3-6H3;6,10-11H,1,7-8H2,2-5H3;1-4H2/t14-;10?,11-;/m00./s1
InChIKeyKKXWVVKRTRFPMH-BJESFJCCSA-N
XLogP6.82
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is KKXWVVKRTRFPMH-BJESFJCCSA-N. The full InChI is InChI=1S/C17H27NO3.C14H21NO4.C4H8O/c1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;1-6-7-10-8-11(9(2)16)15(12(10)17)13(18)19-14(3,4)5;1-2-4-5-3-1/h7-8,14H,1-2,9-12H2,3-6H3;6,10-11H,1,7-8H2,2-5H3;1-4H2/t14-;10?,11-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 632.84 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159164781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).