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

C34H52N2O7 — CID 159217427

IUPACtert-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
SMILESC=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4.C17H27NO3/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
InChIKeyKRGDEKZZJWRPJT-UHFFFAOYSA-N
MW600.80 g/mol
LogP6.97
Rot. Bonds10

About 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

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 (PubChem CID 159217427) has the molecular formula C34H52N2O7 and a molecular weight of 600.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159217427
Molecular FormulaC34H52N2O7
Molecular Weight600.80 g/mol
Exact Mass600.38
IUPAC Nametert-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
SMILESC=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO4.C17H27NO3/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
InChIKeyKRGDEKZZJWRPJT-UHFFFAOYSA-N
XLogP6.97
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1.C=CCC1(CC=C)CC(C(C)=O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is KRGDEKZZJWRPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.C17H27NO3/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.
What are the key properties of 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?
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 has a molecular weight of 600.80 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159217427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).