1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine

C51H105N3 — CID 159369301

IUPAC1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C18H37N.C17H35N.C16H33N/c1-16(2,3)14-12-10-11-13-19(18(7,8)9)15(14)17(4,5)6;1-15(2,3)13-11-10-12-18(17(7,8)9)14(13)16(4,5)6;1-14(2,3)12-10-11-17(16(7,8)9)13(12)15(4,5)6/h14-15H,10-13H2,1-9H3;13-14H,10-12H2,1-9H3;12-13H,10-11H2,1-9H3
InChIKeyLJNQYYLZHKWQKS-UHFFFAOYSA-N
MW760.42 g/mol
LogP14.87
Rot. Bonds

About 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine

1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine (PubChem CID 159369301) has the molecular formula C51H105N3 and a molecular weight of 760.42 g/mol. Its IUPAC name is 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine.

Molecular Properties

Compound Name1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine
PubChem CID159369301
Molecular FormulaC51H105N3
Molecular Weight760.42 g/mol
Exact Mass759.83
IUPAC Name1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C18H37N.C17H35N.C16H33N/c1-16(2,3)14-12-10-11-13-19(18(7,8)9)15(14)17(4,5)6;1-15(2,3)13-11-10-12-18(17(7,8)9)14(13)16(4,5)6;1-14(2,3)12-10-11-17(16(7,8)9)13(12)15(4,5)6/h14-15H,10-13H2,1-9H3;13-14H,10-12H2,1-9H3;12-13H,10-11H2,1-9H3
InChIKeyLJNQYYLZHKWQKS-UHFFFAOYSA-N
XLogP14.87
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.42
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine?
The IUPAC name of 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine (CID 159369301) is 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine.
What is the SMILES notation for 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine?
The canonical SMILES for 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine is CC(C)(C)C1CCCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCCN(C(C)(C)C)C1C(C)(C)C.CC(C)(C)C1CCN(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine?
The InChIKey is LJNQYYLZHKWQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.C17H35N.C16H33N/c1-16(2,3)14-12-10-11-13-19(18(7,8)9)15(14)17(4,5)6;1-15(2,3)13-11-10-12-18(17(7,8)9)14(13)16(4,5)6;1-14(2,3)12-10-11-17(16(7,8)9)13(12)15(4,5)6/h14-15H,10-13H2,1-9H3;13-14H,10-12H2,1-9H3;12-13H,10-11H2,1-9H3.
What are the key properties of 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine?
1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine has a molecular weight of 760.42 g/mol, XLogP of 14.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tritert-butylazepane;1,2,3-tritert-butylpiperidine;1,2,3-tritert-butylpyrrolidine is sourced from PubChem (CID 159369301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).