tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate

C12H19NO4 — CID 58639908

IUPACtert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)C[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(13)8-10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyPMLIOAZYJWMCII-VIFPVBQESA-N
MW241.29 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58639908) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID58639908
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)C[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(13)8-10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyPMLIOAZYJWMCII-VIFPVBQESA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate (CID 58639908) is tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate is COC(=O)C[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is PMLIOAZYJWMCII-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(13)8-10(14)16-4/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.73, 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-(2-methoxy-2-oxoethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).