tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate

C23H36N2O7 — CID 158059908

IUPACtert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C=O)CC1=O.CC(C)=C[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3.C10H15NO4/c1-9(2)6-10-7-11(15)14(8-10)12(16)17-13(3,4)5;1-10(2,3)15-9(14)11-5-7(6-12)4-8(11)13/h6,10H,7-8H2,1-5H3;6-7H,4-5H2,1-3H3/t10-;7-/m00/s1
InChIKeyFKMYKQVNWPOJIN-DIQYCMFJSA-N
MW452.55 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 158059908) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID158059908
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Nametert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C=O)CC1=O.CC(C)=C[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3.C10H15NO4/c1-9(2)6-10-7-11(15)14(8-10)12(16)17-13(3,4)5;1-10(2,3)15-9(14)11-5-7(6-12)4-8(11)13/h6,10H,7-8H2,1-5H3;6-7H,4-5H2,1-3H3/t10-;7-/m00/s1
InChIKeyFKMYKQVNWPOJIN-DIQYCMFJSA-N
XLogP3.71
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 159107619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate (CID 158059908) is tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C=O)CC1=O.CC(C)=C[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is FKMYKQVNWPOJIN-DIQYCMFJSA-N. The full InChI is InChI=1S/C13H21NO3.C10H15NO4/c1-9(2)6-10-7-11(15)14(8-10)12(16)17-13(3,4)5;1-10(2,3)15-9(14)11-5-7(6-12)4-8(11)13/h6,10H,7-8H2,1-5H3;6-7H,4-5H2,1-3H3/t10-;7-/m00/s1.
What are the key properties of tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 158059908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).