3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid

C21H27NO7S — CID 138397409

IUPAC3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid
SMILESCC(CN1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4)
InChIKeyOFIQJTJIXKPUGI-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.37
Rot. Bonds6

About 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid

3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid (PubChem CID 138397409) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid.

Molecular Properties

Compound Name3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid
PubChem CID138397409
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid
SMILESCC(CN1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4)
InChIKeyOFIQJTJIXKPUGI-UHFFFAOYSA-N
XLogP2.37
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid?
The IUPAC name of 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid (CID 138397409) is 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid.
What is the SMILES notation for 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid?
The canonical SMILES for 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid is CC(CN1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid?
The InChIKey is OFIQJTJIXKPUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4).
What are the key properties of 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid?
3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid has a molecular weight of 437.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid;sulfuric acid is sourced from PubChem (CID 138397409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).