1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine

C9H20N2O2S — CID 21132226

IUPAC1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine
SMILESCOOSNC1CCN(C(C)(C)C)C1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)11-6-5-8(7-11)10-14-13-12-4/h8,10H,5-7H2,1-4H3
InChIKeyZFRYOXLDSCPBKW-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.59
Rot. Bonds4

About 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine

1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine (PubChem CID 21132226) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine
PubChem CID21132226
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine
SMILESCOOSNC1CCN(C(C)(C)C)C1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)11-6-5-8(7-11)10-14-13-12-4/h8,10H,5-7H2,1-4H3
InChIKeyZFRYOXLDSCPBKW-UHFFFAOYSA-N
XLogP1.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine?
The IUPAC name of 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine (CID 21132226) is 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine.
What is the SMILES notation for 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine?
The canonical SMILES for 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine is COOSNC1CCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine?
The InChIKey is ZFRYOXLDSCPBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-9(2,3)11-6-5-8(7-11)10-14-13-12-4/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine?
1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine has a molecular weight of 220.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-methylperoxysulfanylpyrrolidin-3-amine is sourced from PubChem (CID 21132226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).