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

C30H55N5O3 — CID 157472269

IUPAC4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCCC1=O.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1
InChIInChI=1S/C8H17NO.C8H15NO.C7H12N2.C7H11NO/c1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyBVEIZTVRANPNDV-UHFFFAOYSA-N
MW533.80 g/mol
LogP6.20
Rot. Bonds

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

4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one (PubChem CID 157472269) has the molecular formula C30H55N5O3 and a molecular weight of 533.80 g/mol. Its IUPAC name is 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one
PubChem CID157472269
Molecular FormulaC30H55N5O3
Molecular Weight533.80 g/mol
Exact Mass533.43
IUPAC Name4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCCC1=O.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1
InChIInChI=1S/C8H17NO.C8H15NO.C7H12N2.C7H11NO/c1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyBVEIZTVRANPNDV-UHFFFAOYSA-N
XLogP6.20
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one?
The IUPAC name of 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one (CID 157472269) is 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one is CC(C)(C)N1CCCC1=O.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccon1.
What is the InChIKey of 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one?
The InChIKey is BVEIZTVRANPNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.C8H15NO.C7H12N2.C7H11NO/c1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6/h4-7H2,1-3H3;4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one?
4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one has a molecular weight of 533.80 g/mol, XLogP of 6.20, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylmorpholine;3-tert-butyl-1,2-oxazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 157472269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).