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

C35H56N2O7 — CID 158581975

IUPACtert-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
SMILESC.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4.C17H27NO3.CH4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6;1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;/h7-8,13H,1-2,9-11H2,3-6H3;7-8,14H,1-2,9-12H2,3-6H3;1H4/t13-;14-;/m00./s1
InChIKeyHTJAGSHZWHXCDR-QLCUVSBJSA-N
MW616.84 g/mol
LogP7.61
Rot. Bonds10

About 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

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 (PubChem CID 158581975) has the molecular formula C35H56N2O7 and a molecular weight of 616.84 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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate;tert-butyl (5S)-5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane
PubChem CID158581975
Molecular FormulaC35H56N2O7
Molecular Weight616.84 g/mol
Exact Mass616.41
IUPAC Nametert-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
SMILESC.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4.C17H27NO3.CH4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6;1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;/h7-8,13H,1-2,9-11H2,3-6H3;7-8,14H,1-2,9-12H2,3-6H3;1H4/t13-;14-;/m00./s1
InChIKeyHTJAGSHZWHXCDR-QLCUVSBJSA-N
XLogP7.61
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
CID 58135006
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
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 (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 (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
(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one;(5S)-5-acetyl-1-methyl-3-prop-2-enylpyrrolidin-2-one;tritium monohydride;hydrofluoride
CID 157797319
(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 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane
CID 158581976

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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane?
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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane (CID 158581975) is 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.
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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane?
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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane is C.C=CCC1(CC=C)C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)C[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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane?
The InChIKey is HTJAGSHZWHXCDR-QLCUVSBJSA-N. The full InChI is InChI=1S/C17H25NO4.C17H27NO3.CH4/c1-7-9-17(10-8-2)11-13(12(3)19)18(14(17)20)15(21)22-16(4,5)6;1-7-9-17(10-8-2)11-14(13(3)19)18(12-17)15(20)21-16(4,5)6;/h7-8,13H,1-2,9-11H2,3-6H3;7-8,14H,1-2,9-12H2,3-6H3;1H4/t13-;14-;/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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane?
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 has a molecular weight of 616.84 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 158581975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).