1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

C37H86N4 — CID 159257681

IUPAC1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/2C9H19N.C8H17N.C7H15N.4CH4/c2*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;;;;/h2*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4*1H4
InChIKeyKWCLDVAZCKNILD-UHFFFAOYSA-N
MW587.12 g/mol
LogP10.46
Rot. Bonds

About 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (PubChem CID 159257681) has the molecular formula C37H86N4 and a molecular weight of 587.12 g/mol. Its IUPAC name is 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Name1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
PubChem CID159257681
Molecular FormulaC37H86N4
Molecular Weight587.12 g/mol
Exact Mass586.69
IUPAC Name1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/2C9H19N.C8H17N.C7H15N.4CH4/c2*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;;;;/h2*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4*1H4
InChIKeyKWCLDVAZCKNILD-UHFFFAOYSA-N
XLogP10.46
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The IUPAC name of 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (CID 159257681) is 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.
What is the SMILES notation for 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The canonical SMILES for 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is C.C.C.C.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.
What is the InChIKey of 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The InChIKey is KWCLDVAZCKNILD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19N.C8H17N.C7H15N.4CH4/c2*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;;;;/h2*4-8H2,1-3H3;4-7H2,1-3H3;4-6H2,1-3H3;4*1H4.
What are the key properties of 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane has a molecular weight of 587.12 g/mol, XLogP of 10.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is sourced from PubChem (CID 159257681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).