1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole

C31H57N5O2 — CID 159224835

IUPAC1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole
SMILESC=C1CCCN1C(C)(C)C.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1
InChIInChI=1S/C9H17N.C8H17NO.C7H12N2.C7H11NO/c1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h1,5-7H2,2-4H3;4-7H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyKSDRNBXZNYWJNO-UHFFFAOYSA-N
MW531.83 g/mol
LogP7.19
Rot. Bonds

About 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole

1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole (PubChem CID 159224835) has the molecular formula C31H57N5O2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole.

Molecular Properties

Compound Name1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole
PubChem CID159224835
Molecular FormulaC31H57N5O2
Molecular Weight531.83 g/mol
Exact Mass531.45
IUPAC Name1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole
SMILESC=C1CCCN1C(C)(C)C.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1
InChIInChI=1S/C9H17N.C8H17NO.C7H12N2.C7H11NO/c1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h1,5-7H2,2-4H3;4-7H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyKSDRNBXZNYWJNO-UHFFFAOYSA-N
XLogP7.19
TPSA70.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one
CID 157472269
3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole
CID 157960126
3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole
CID 159315557
3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyrrolidine
CID 159458187
4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole
CID 167651371
4-[[5-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]methyl]morpholine
CID 137968314

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole?
The IUPAC name of 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole (CID 159224835) is 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole.
What is the SMILES notation for 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole?
The canonical SMILES for 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole is C=C1CCCN1C(C)(C)C.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1.
What is the InChIKey of 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole?
The InChIKey is KSDRNBXZNYWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H17NO.C7H12N2.C7H11NO/c1-8-6-5-7-10(8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h1,5-7H2,2-4H3;4-7H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole?
1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole has a molecular weight of 531.83 g/mol, XLogP of 7.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylidenepyrrolidine;4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole is sourced from PubChem (CID 159224835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).