tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate

C12H19NO4 — CID 58432490

IUPACtert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
SMILESCCC1=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/h6,8,10H,5,7H2,1-4H3/t10-/m1/s1
InChIKeyZCLXDFUWPIKSPV-SNVBAGLBSA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58432490) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
PubChem CID58432490
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
SMILESCCC1=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/h6,8,10H,5,7H2,1-4H3/t10-/m1/s1
InChIKeyZCLXDFUWPIKSPV-SNVBAGLBSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

tert-butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21710518
Tert-butyl 3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 23080008
tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
CID 58432474
tert-butyl (2R,4E)-4-ethylidene-2-formyloxypyrrolidine-1-carboxylate
CID 58432532
tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate
CID 58432540
Tert-butyl 3-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 59382651
(Z)-tert-butyl 3-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 59913142
Tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 67205087
1-Boc-3-(2-ethoxy-2-oxoethylidene)pyrrolidine
CID 67376084
CID 69640182
CID 69640182
tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 114393268
tert-Butyl 3-(methoxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 117205489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate (CID 58432490) is tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate is CCC1=C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ZCLXDFUWPIKSPV-SNVBAGLBSA-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/h6,8,10H,5,7H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58432490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).