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

C11H17NO4 — CID 58432540

IUPACtert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m1/s1
InChIKeyHMKHMXUGCJRNAC-SECBINFHSA-N
MW227.26 g/mol
LogP1.68
Rot. Bonds2

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

tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58432540) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID58432540
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1=C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m1/s1
InChIKeyHMKHMXUGCJRNAC-SECBINFHSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.68
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)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate (CID 58432540) is tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate is CC1=C[C@@H](OC=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is HMKHMXUGCJRNAC-SECBINFHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8-5-9(15-7-13)12(6-8)10(14)16-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-formyloxy-4-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58432540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).