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

C13H19NO4 — CID 58432474

IUPACtert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CC2)=C[C@H]1OC=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-7-10(9-4-5-9)6-11(14)17-8-15/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m1/s1
InChIKeyKUALMQUJTPXURE-LLVKDONJSA-N
MW253.30 g/mol
LogP2.07
Rot. Bonds3

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

tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58432474) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
PubChem CID58432474
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CC2)=C[C@H]1OC=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-7-10(9-4-5-9)6-11(14)17-8-15/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m1/s1
InChIKeyKUALMQUJTPXURE-LLVKDONJSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
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)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate (CID 58432474) is tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CC2)=C[C@H]1OC=O.
What is the InChIKey of tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is KUALMQUJTPXURE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-7-10(9-4-5-9)6-11(14)17-8-15/h6,8-9,11H,4-5,7H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-4-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 253.30 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-cyclopropyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).