1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one

C49H102N6O2 — CID 163989765

IUPAC1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1
InChIInChI=1S/2C9H19N.C8H17NO.C8H15NO.C8H17N.C7H15N/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)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;4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyTZOPXGUBBBBYEO-UHFFFAOYSA-N
MW807.39 g/mol
LogP10.44
Rot. Bonds

About 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one

1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one (PubChem CID 163989765) has the molecular formula C49H102N6O2 and a molecular weight of 807.39 g/mol. Its IUPAC name is 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one
PubChem CID163989765
Molecular FormulaC49H102N6O2
Molecular Weight807.39 g/mol
Exact Mass806.81
IUPAC Name1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1
InChIInChI=1S/2C9H19N.C8H17NO.C8H15NO.C8H17N.C7H15N/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)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;4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyTZOPXGUBBBBYEO-UHFFFAOYSA-N
XLogP10.44
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.39
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-Tert-butylazetidine;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one
CID 163476978
1-(Azetidin-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-morpholin-4-ylpropan-1-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 158160489
4-Methylmorpholine;1-methylpiperidine;1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 158231288
1-Tert-butylazetidine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one;ethane;methane
CID 158490502
1-(Azetidin-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;2,2-dimethyl-1-morpholin-4-ylpropan-1-one;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 160285391
Methane;4-methylmorpholine;1-methylpiperidine;1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 160885052

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one (CID 163989765) is 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one is CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.
What is the InChIKey of 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one?
The InChIKey is TZOPXGUBBBBYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19N.C8H17NO.C8H15NO.C8H17N.C7H15N/c2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)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;4-7H2,1-3H3;4-6H2,1-3H3.
What are the key properties of 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one?
1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one has a molecular weight of 807.39 g/mol, XLogP of 10.44, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 163989765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).