3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione

C17H20ClNO3 — CID 91132647

IUPAC3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)c1
InChIInChI=1S/C17H20ClNO3/c1-9-6-10(2)13(12(18)7-9)14-15(20)17(19-16(14)21)4-5-22-11(3)8-17/h6-7,11,14H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyCBWBRQCTHYTKML-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.68
Rot. Bonds1

About 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione

3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 91132647) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
PubChem CID91132647
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)c1
InChIInChI=1S/C17H20ClNO3/c1-9-6-10(2)13(12(18)7-9)14-15(20)17(19-16(14)21)4-5-22-11(3)8-17/h6-7,11,14H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyCBWBRQCTHYTKML-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-chloro-5-methylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
CID 91097242
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-1-azaspiro[4.5]decane-2,4-dione
CID 90688550
3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
CID 54708504
3-(2,4-dichloro-6-methylphenyl)-5,5-dimethylpyrrolidine-2,4-dione
CID 142928635
8-[(E)-prop-1-enoxy]-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 141228401
3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91245159
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 58031200
3-(4-cyclopropyl-2,6-dimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91212908
3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 91599739
4-methyl-2-(2,4,6-trimethylphenyl)oxan-4-ol
CID 16655529
3-(2,6-diethyl-4-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 90786668

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione (CID 91132647) is 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione is Cc1cc(C)c(C2C(=O)NC3(CCOC(C)C3)C2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is CBWBRQCTHYTKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-9-6-10(2)13(12(18)7-9)14-15(20)17(19-16(14)21)4-5-22-11(3)8-17/h6-7,11,14H,4-5,8H2,1-3H3,(H,19,21).
What are the key properties of 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione?
3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 321.80 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91132647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).