tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate

C12H19NO4 — CID 58432532

IUPACtert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate
SMILESC/C=C1\C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-9-6-10(16-8-14)13(7-9)11(15)17-12(2,3)4/h5,8,10H,6-7H2,1-4H3/b9-5+/t10-/m1/s1
InChIKeyYVDZDTTYGFRJRY-NAZIUFLLSA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate

tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate (PubChem CID 58432532) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate
PubChem CID58432532
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate
SMILESC/C=C1\C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-9-6-10(16-8-14)13(7-9)11(15)17-12(2,3)4/h5,8,10H,6-7H2,1-4H3/b9-5+/t10-/m1/s1
InChIKeyYVDZDTTYGFRJRY-NAZIUFLLSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate (CID 58432532) is tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate is C/C=C1\C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate?
The InChIKey is YVDZDTTYGFRJRY-NAZIUFLLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-9-6-10(16-8-14)13(7-9)11(15)17-12(2,3)4/h5,8,10H,6-7H2,1-4H3/b9-5+/t10-/m1/s1.
What are the key properties of tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58432532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).