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

C48H101N5 — CID 159252245

IUPAC1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;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.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N.C12H26N2.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(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;7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyKVLFIMIUERZBPD-UHFFFAOYSA-N
MW748.37 g/mol
LogP11.66
Rot. Bonds

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

1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (PubChem CID 159252245) has the molecular formula C48H101N5 and a molecular weight of 748.37 g/mol. Its IUPAC name is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.

Molecular Properties

Compound Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
PubChem CID159252245
Molecular FormulaC48H101N5
Molecular Weight748.37 g/mol
Exact Mass747.81
IUPAC Name1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;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.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N.C12H26N2.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(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;7-10H2,1-6H3;10H,7-9H2,1-6H3;9H,7-8H2,1-6H3
InChIKeyKVLFIMIUERZBPD-UHFFFAOYSA-N
XLogP11.66
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.37
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The IUPAC name of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (CID 159252245) is 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.
What is the SMILES notation for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The canonical SMILES for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;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.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The InChIKey is KVLFIMIUERZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C12H26N2.C12H25N.C11H23N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(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;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-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine has a molecular weight of 748.37 g/mol, XLogP of 11.66, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is sourced from PubChem (CID 159252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).