tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate

C13H21NO3 — CID 11184033

IUPACtert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m0/s1
InChIKeyOZAFHYYNVGFHHF-QWRGUYRKSA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 11184033) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID11184033
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m0/s1
InChIKeyOZAFHYYNVGFHHF-QWRGUYRKSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-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 (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate (CID 11184033) is tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is OZAFHYYNVGFHHF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-formyl-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).