1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine

C12H25N — CID 90134220

IUPAC1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine
SMILES[2H]C1([2H])C(C(C)(C)C)C([2H])(C)N1C(C)(C)C
InChIInChI=1S/C12H25N/c1-9-10(11(2,3)4)8-13(9)12(5,6)7/h9-10H,8H2,1-7H3/i8D2,9D
InChIKeyMAGKABFLUDDRNJ-YBGYDHGYSA-N
MW186.36 g/mol
LogP3.15
Rot. Bonds

About 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine

1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine (PubChem CID 90134220) has the molecular formula C12H25N and a molecular weight of 186.36 g/mol. Its IUPAC name is 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine.

Molecular Properties

Compound Name1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine
PubChem CID90134220
Molecular FormulaC12H25N
Molecular Weight186.36 g/mol
Exact Mass186.22
IUPAC Name1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine
SMILES[2H]C1([2H])C(C(C)(C)C)C([2H])(C)N1C(C)(C)C
InChIInChI=1S/C12H25N/c1-9-10(11(2,3)4)8-13(9)12(5,6)7/h9-10H,8H2,1-7H3/i8D2,9D
InChIKeyMAGKABFLUDDRNJ-YBGYDHGYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine?
The IUPAC name of 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine (CID 90134220) is 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine.
What is the SMILES notation for 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine?
The canonical SMILES for 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine is [2H]C1([2H])C(C(C)(C)C)C([2H])(C)N1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine?
The InChIKey is MAGKABFLUDDRNJ-YBGYDHGYSA-N. The full InChI is InChI=1S/C12H25N/c1-9-10(11(2,3)4)8-13(9)12(5,6)7/h9-10H,8H2,1-7H3/i8D2,9D.
What are the key properties of 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine?
1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine has a molecular weight of 186.36 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine is sourced from PubChem (CID 90134220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).