(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate

C17H23NO3 — CID 167289794

IUPAC(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1CC(C)OC2(CC2)C1
InChIInChI=1S/C17H23NO3/c1-12-5-4-6-13(2)16(12)20-15(19)10-18-9-14(3)21-17(11-18)7-8-17/h4-6,14H,7-11H2,1-3H3
InChIKeyODSGFUFORDARAM-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.46
Rot. Bonds3

About (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate

(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate (PubChem CID 167289794) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate
PubChem CID167289794
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1CC(C)OC2(CC2)C1
InChIInChI=1S/C17H23NO3/c1-12-5-4-6-13(2)16(12)20-15(19)10-18-9-14(3)21-17(11-18)7-8-17/h4-6,14H,7-11H2,1-3H3
InChIKeyODSGFUFORDARAM-UHFFFAOYSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 2-(2,6-diethylmorpholin-4-yl)acetate
CID 167289615
(2,6-dimethylphenyl) 2-(6-oxa-3-azabicyclo[3.2.0]heptan-3-yl)acetate
CID 167289559
7-ethyl-5-methyl-4-oxa-7-azaspiro[2.5]octane
CID 174254137
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
(2,6-dimethylphenyl) 2-[2-[[2,4-dimethyl-3-[2-(2,3,6-trimethylmorpholin-4-yl)acetyl]oxyphenyl]methyl]-6-methylmorpholin-4-yl]-2-methylpropanoate
CID 167289589
3-[4-[(2-methyl-1-oxa-4-azaspiro[5.5]undecan-4-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136551451
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
methyl 2-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzoate
CID 82969504
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
2-methoxy-4-[[(5S,7S)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]methyl]phenol
CID 124885360

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate (CID 167289794) is (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate is Cc1cccc(C)c1OC(=O)CN1CC(C)OC2(CC2)C1.
What is the InChIKey of (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate?
The InChIKey is ODSGFUFORDARAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-4-6-13(2)16(12)20-15(19)10-18-9-14(3)21-17(11-18)7-8-17/h4-6,14H,7-11H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate?
(2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate has a molecular weight of 289.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl)acetate is sourced from PubChem (CID 167289794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).