4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid

C13H15NO2 — CID 79687571

IUPAC4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC2(CC2)C1
InChIInChI=1S/C13H15NO2/c1-9-6-10(12(15)16)2-3-11(9)14-7-13(8-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyUUVTZCMNDMKNON-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.29
Rot. Bonds2

About 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid

4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid (PubChem CID 79687571) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
PubChem CID79687571
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC2(CC2)C1
InChIInChI=1S/C13H15NO2/c1-9-6-10(12(15)16)2-3-11(9)14-7-13(8-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyUUVTZCMNDMKNON-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
CID 79686617
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79694163
4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
CID 63212722
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid (CID 79687571) is 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CC2(CC2)C1.
What is the InChIKey of 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid?
The InChIKey is UUVTZCMNDMKNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-6-10(12(15)16)2-3-11(9)14-7-13(8-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid?
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid is sourced from PubChem (CID 79687571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).