1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate

C15H25NO4 — CID 67678241

IUPAC1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H25NO4/c1-7-8-11-9-16(13(18)20-14(2,3)4)10-15(11,5)12(17)19-6/h7,11H,1,8-10H2,2-6H3/t11-,15+/m0/s1
InChIKeyWCICOGNPWYBKPU-XHDPSFHLSA-N
MW283.37 g/mol
LogP2.61
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate (PubChem CID 67678241) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
PubChem CID67678241
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H25NO4/c1-7-8-11-9-16(13(18)20-14(2,3)4)10-15(11,5)12(17)19-6/h7,11H,1,8-10H2,2-6H3/t11-,15+/m0/s1
InChIKeyWCICOGNPWYBKPU-XHDPSFHLSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate (CID 67678241) is 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate is C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The InChIKey is WCICOGNPWYBKPU-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-8-11-9-16(13(18)20-14(2,3)4)10-15(11,5)12(17)19-6/h7,11H,1,8-10H2,2-6H3/t11-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67678241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).