4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid

C18H25NO2 — CID 62935868

IUPAC4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C18H25NO2/c20-17(21)16-6-4-15(5-7-16)14-19-12-10-18(11-13-19)8-2-1-3-9-18/h4-7H,1-3,8-14H2,(H,20,21)
InChIKeyCQQDALSVWGDINS-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.93
Rot. Bonds3

About 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid

4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid (PubChem CID 62935868) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
PubChem CID62935868
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C18H25NO2/c20-17(21)16-6-4-15(5-7-16)14-19-12-10-18(11-13-19)8-2-1-3-9-18/h4-7H,1-3,8-14H2,(H,20,21)
InChIKeyCQQDALSVWGDINS-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
CID 62932300
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-[4-(piperidin-1-ylmethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117485692
8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
4-[(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]benzoic acid
CID 122033298
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
CID 102851630
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
CID 153223509
4-[(1-fluorocyclooctyl)methyl]benzoic acid
CID 144590205

Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid (CID 62935868) is 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid?
The InChIKey is CQQDALSVWGDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-17(21)16-6-4-15(5-7-16)14-19-12-10-18(11-13-19)8-2-1-3-9-18/h4-7H,1-3,8-14H2,(H,20,21).
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid?
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid is sourced from PubChem (CID 62935868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).