6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H25NO5 — CID 6464838

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCC3(CC2)OCCO3)C(C(=O)O)C1
InChIInChI=1S/C17H25NO5/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)18-5-3-17(4-6-18)22-7-8-23-17/h13-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyXXBQGGRUDNJBIH-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.80
Rot. Bonds2

About 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6464838) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6464838
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCC3(CC2)OCCO3)C(C(=O)O)C1
InChIInChI=1S/C17H25NO5/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)18-5-3-17(4-6-18)22-7-8-23-17/h13-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyXXBQGGRUDNJBIH-UHFFFAOYSA-N
XLogP1.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 109138754
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 109138752
(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100741999
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyloxolan-2-yl)methanone
CID 81448721
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 109145270
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109138800
(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149453
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone
CID 79040739
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 109138786
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylpiperidin-3-yl)methanone
CID 110853599

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6464838) is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCC3(CC2)OCCO3)C(C(=O)O)C1.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is XXBQGGRUDNJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)18-5-3-17(4-6-18)22-7-8-23-17/h13-14H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6464838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).