3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid

C17H23NO2 — CID 79686719

IUPAC3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CC2(CCCCCC2)C1
InChIInChI=1S/C17H23NO2/c1-13-6-7-14(16(19)20)10-15(13)18-11-17(12-18)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20)
InChIKeyDQHBSHVZCYYSAS-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.85
Rot. Bonds2

About 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid

3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid (PubChem CID 79686719) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
PubChem CID79686719
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CC2(CCCCCC2)C1
InChIInChI=1S/C17H23NO2/c1-13-6-7-14(16(19)20)10-15(13)18-11-17(12-18)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20)
InChIKeyDQHBSHVZCYYSAS-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid (CID 79686719) is 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1CC2(CCCCCC2)C1.
What is the InChIKey of 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid?
The InChIKey is DQHBSHVZCYYSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-6-7-14(16(19)20)10-15(13)18-11-17(12-18)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid?
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid is sourced from PubChem (CID 79686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).