tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate

C14H23NO5 — CID 57162199

IUPACtert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C=C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)7-6-10-8-11(16)9-15(10)13(18)20-14(2,3)4/h6-7,10-11,16H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyAZIWSEAMXQVMBG-GHMZBOCLSA-N
MW285.34 g/mol
LogP1.48
Rot. Bonds3

About tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 57162199) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID57162199
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C=C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)7-6-10-8-11(16)9-15(10)13(18)20-14(2,3)4/h6-7,10-11,16H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyAZIWSEAMXQVMBG-GHMZBOCLSA-N
XLogP1.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate (CID 57162199) is tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)C=C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AZIWSEAMXQVMBG-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)7-6-10-8-11(16)9-15(10)13(18)20-14(2,3)4/h6-7,10-11,16H,5,8-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57162199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).