sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate

C17H26NNaO2 — CID 69044513

IUPACsodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CC(C)(C)c1ccccc1N1CCC1=O.[Na+]
InChIInChI=1S/C13H17NO.C4H9O.Na/c1-13(2,3)10-6-4-5-7-11(10)14-9-8-12(14)15;1-4(2,3)5;/h4-7H,8-9H2,1-3H3;1-3H3;/q;-1;+1
InChIKeyYMBMEWUWCKQBSH-UHFFFAOYSA-N
MW299.39 g/mol
LogP-0.13
Rot. Bonds1

About sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate

sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate (PubChem CID 69044513) has the molecular formula C17H26NNaO2 and a molecular weight of 299.39 g/mol. Its IUPAC name is sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate
PubChem CID69044513
Molecular FormulaC17H26NNaO2
Molecular Weight299.39 g/mol
Exact Mass299.19
IUPAC Namesodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CC(C)(C)c1ccccc1N1CCC1=O.[Na+]
InChIInChI=1S/C13H17NO.C4H9O.Na/c1-13(2,3)10-6-4-5-7-11(10)14-9-8-12(14)15;1-4(2,3)5;/h4-7H,8-9H2,1-3H3;1-3H3;/q;-1;+1
InChIKeyYMBMEWUWCKQBSH-UHFFFAOYSA-N
XLogP-0.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate?
The IUPAC name of sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate (CID 69044513) is sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate.
What is the SMILES notation for sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate?
The canonical SMILES for sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate is CC(C)(C)[O-].CC(C)(C)c1ccccc1N1CCC1=O.[Na+].
What is the InChIKey of sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate?
The InChIKey is YMBMEWUWCKQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C4H9O.Na/c1-13(2,3)10-6-4-5-7-11(10)14-9-8-12(14)15;1-4(2,3)5;/h4-7H,8-9H2,1-3H3;1-3H3;/q;-1;+1.
What are the key properties of sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate?
sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate has a molecular weight of 299.39 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate is sourced from PubChem (CID 69044513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).