4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid

C19H27NO2 — CID 138510583

IUPAC4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid
SMILESCC1CC2(CCCCCC2)C(C)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H27NO2/c1-14-13-19(11-5-3-4-6-12-19)15(2)20(14)17-9-7-16(8-10-17)18(21)22/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,22)
InChIKeyVNURZNZNJPOMEA-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.71
Rot. Bonds2

About 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid

4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid (PubChem CID 138510583) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid
PubChem CID138510583
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid
SMILESCC1CC2(CCCCCC2)C(C)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H27NO2/c1-14-13-19(11-5-3-4-6-12-19)15(2)20(14)17-9-7-16(8-10-17)18(21)22/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,22)
InChIKeyVNURZNZNJPOMEA-UHFFFAOYSA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid (CID 138510583) is 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid is CC1CC2(CCCCCC2)C(C)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid?
The InChIKey is VNURZNZNJPOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-14-13-19(11-5-3-4-6-12-19)15(2)20(14)17-9-7-16(8-10-17)18(21)22/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,21,22).
What are the key properties of 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid?
4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid has a molecular weight of 301.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2-azaspiro[4.6]undecan-2-yl)benzoic acid is sourced from PubChem (CID 138510583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).