2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid

C14H17NO2 — CID 79687789

IUPAC2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CC3(CCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO2/c1-10-3-4-12(11(7-10)13(16)17)15-8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyTWZJDHDMGHXPSC-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.68
Rot. Bonds2

About 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid

2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid (PubChem CID 79687789) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
PubChem CID79687789
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CC3(CCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO2/c1-10-3-4-12(11(7-10)13(16)17)15-8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyTWZJDHDMGHXPSC-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
CID 79687578
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylaniline
CID 79688985
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
4-amino-2-(2-azaspiro[3.3]heptan-2-yl)benzoic acid
CID 79688192
2-(2-azaspiro[3.3]heptan-2-yl)-4-methylaniline
CID 112557833
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
CID 55082932
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750

Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid (CID 79687789) is 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid is Cc1ccc(N2CC3(CCC3)C2)c(C(=O)O)c1.
What is the InChIKey of 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid?
The InChIKey is TWZJDHDMGHXPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-3-4-12(11(7-10)13(16)17)15-8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid?
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 79687789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).