tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate

C9H17NO4 — CID 146427923

IUPACtert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OO)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)13-8(11)10-5-4-7(6-10)14-12/h7,12H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyNESZYVYVBHEXAW-SSDOTTSWSA-N
MW203.24 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate (PubChem CID 146427923) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
PubChem CID146427923
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OO)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)13-8(11)10-5-4-7(6-10)14-12/h7,12H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyNESZYVYVBHEXAW-SSDOTTSWSA-N
XLogP1.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate (CID 146427923) is tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OO)C1.
What is the InChIKey of tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate?
The InChIKey is NESZYVYVBHEXAW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)13-8(11)10-5-4-7(6-10)14-12/h7,12H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 146427923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).