3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

C17H20ClNO3 — CID 70496512

IUPAC3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1ccc(Cl)cc1C)C2=O
InChIInChI=1S/C17H20ClNO3/c1-10-9-11(18)3-4-13(10)14-15(20)17(19-16(14)21)7-5-12(22-2)6-8-17/h3-4,9,12,14H,5-8H2,1-2H3,(H,19,21)
InChIKeyNWYMTRFRJNGCLQ-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.76
Rot. Bonds2

About 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 70496512) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
PubChem CID70496512
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1ccc(Cl)cc1C)C2=O
InChIInChI=1S/C17H20ClNO3/c1-10-9-11(18)3-4-13(10)14-15(20)17(19-16(14)21)7-5-12(22-2)6-8-17/h3-4,9,12,14H,5-8H2,1-2H3,(H,19,21)
InChIKeyNWYMTRFRJNGCLQ-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (CID 70496512) is 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)NC(=O)C(c1ccc(Cl)cc1C)C2=O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is NWYMTRFRJNGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-10-9-11(18)3-4-13(10)14-15(20)17(19-16(14)21)7-5-12(22-2)6-8-17/h3-4,9,12,14H,5-8H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 321.80 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70496512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).