tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate

C12H20N2O4 — CID 88545478

IUPACtert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate
SMILESCOOC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)14-7-9(6-13)5-10(14)8-17-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDFRDBEOFQNAKCH-ZJUUUORDSA-N
MW256.30 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 88545478) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate
PubChem CID88545478
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate
SMILESCOOC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)14-7-9(6-13)5-10(14)8-17-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDFRDBEOFQNAKCH-ZJUUUORDSA-N
XLogP1.71
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl 4-cyano-2-(2-methylpropyl)piperidine-1-carboxylate
CID 66732195
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
prop-2-enyl (2S,4R)-4-cyano-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 10893562
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate (CID 88545478) is tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate is COOC[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DFRDBEOFQNAKCH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(15)14-7-9(6-13)5-10(14)8-17-16-4/h9-10H,5,7-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 88545478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).