1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine

C51H109N7O2 — CID 167558954

IUPAC1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCNC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCOCC1.CN1CCC(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.2C8H17NO.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)7-4-5-9-6-7/h5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*4-7H2,1-3H3;7,9H,4-6H2,1-3H3
InChIKeyDJRIFLFGHOGKRX-UHFFFAOYSA-N
MW852.48 g/mol
LogP9.16
Rot. Bonds

About 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine

1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine (PubChem CID 167558954) has the molecular formula C51H109N7O2 and a molecular weight of 852.48 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine
PubChem CID167558954
Molecular FormulaC51H109N7O2
Molecular Weight852.48 g/mol
Exact Mass851.86
IUPAC Name1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCNC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCOCC1.CN1CCC(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.2C9H19N.2C8H17NO.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)7-4-5-9-6-7/h5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*4-7H2,1-3H3;7,9H,4-6H2,1-3H3
InChIKeyDJRIFLFGHOGKRX-UHFFFAOYSA-N
XLogP9.16
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.48
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine (CID 167558954) is 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine is CC(C)(C)C1CCNC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCOCC1.CN1CCC(C(C)(C)C)C1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine?
The InChIKey is DJRIFLFGHOGKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.2C9H19N.2C8H17NO.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)7-4-5-9-6-7/h5-8H2,1-4H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;2*4-7H2,1-3H3;7,9H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine?
1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine has a molecular weight of 852.48 g/mol, XLogP of 9.16, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;3-tert-butyl-1-methylpyrrolidine;bis(4-tert-butylmorpholine);1-tert-butylpiperidine;3-tert-butylpyrrolidine is sourced from PubChem (CID 167558954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).