4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid

C18H25NO3 — CID 122033298

IUPAC4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2)CC2(CCCC2)O1
InChIInChI=1S/C18H25NO3/c1-17(2)12-19(13-18(22-17)9-3-4-10-18)11-14-5-7-15(8-6-14)16(20)21/h5-8H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyOCGMNWFSWHYNPR-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.31
Rot. Bonds3

About 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid

4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid (PubChem CID 122033298) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid
PubChem CID122033298
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2)CC2(CCCC2)O1
InChIInChI=1S/C18H25NO3/c1-17(2)12-19(13-18(22-17)9-3-4-10-18)11-14-5-7-15(8-6-14)16(20)21/h5-8H,3-4,9-13H2,1-2H3,(H,20,21)
InChIKeyOCGMNWFSWHYNPR-UHFFFAOYSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
[4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methanol
CID 102745130
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 102768228
4-[(4-iodophenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745314
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid (CID 122033298) is 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid is CC1(C)CN(Cc2ccc(C(=O)O)cc2)CC2(CCCC2)O1.
What is the InChIKey of 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid?
The InChIKey is OCGMNWFSWHYNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2)12-19(13-18(22-17)9-3-4-10-18)11-14-5-7-15(8-6-14)16(20)21/h5-8H,3-4,9-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid?
4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid is sourced from PubChem (CID 122033298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).