1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

C36H75N3 — CID 158037935

IUPAC1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6/h11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyFHZKYHVCECOPEK-UHFFFAOYSA-N
MW550.02 g/mol
LogP9.46
Rot. Bonds

About 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (PubChem CID 158037935) has the molecular formula C36H75N3 and a molecular weight of 550.02 g/mol. Its IUPAC name is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.

Molecular Properties

Compound Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
PubChem CID158037935
Molecular FormulaC36H75N3
Molecular Weight550.02 g/mol
Exact Mass549.60
IUPAC Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H27N.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6/h11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyFHZKYHVCECOPEK-UHFFFAOYSA-N
XLogP9.46
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (CID 158037935) is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.
What is the SMILES notation for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The canonical SMILES for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CN(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The InChIKey is FHZKYHVCECOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6;1-10(2,3)9-7-12(8-9)11(4,5)6/h11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3.
What are the key properties of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine has a molecular weight of 550.02 g/mol, XLogP of 9.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is sourced from PubChem (CID 158037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).