1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C57H122N8 — CID 161021548

IUPAC1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.3C9H19N.C8H17N.C7H15N.C6H13N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-6(2,3)7-4-5-7/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyTYLBCHYDHGZIDE-UHFFFAOYSA-N
MW919.66 g/mol
LogP12.32
Rot. Bonds

About 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 161021548) has the molecular formula C57H122N8 and a molecular weight of 919.66 g/mol. Its IUPAC name is 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
PubChem CID161021548
Molecular FormulaC57H122N8
Molecular Weight919.66 g/mol
Exact Mass918.98
IUPAC Name1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.3C9H19N.C8H17N.C7H15N.C6H13N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-6(2,3)7-4-5-7/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyTYLBCHYDHGZIDE-UHFFFAOYSA-N
XLogP12.32
TPSA25.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.66
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 161021548) is 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The InChIKey is TYLBCHYDHGZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.3C9H19N.C8H17N.C7H15N.C6H13N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;1-7(2,3)8-5-4-6-8;1-6(2,3)7-4-5-7/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 919.66 g/mol, XLogP of 12.32, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;1-tert-butylaziridine;1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 161021548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).