3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid

C15H19NO2 — CID 122033555

IUPAC3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC23CCC3)c1
InChIInChI=1S/C15H19NO2/c17-14(18)13-5-1-4-12(10-13)11-16-9-3-8-15(16)6-2-7-15/h1,4-5,10H,2-3,6-9,11H2,(H,17,18)
InChIKeyBKMVJVHEKSAKAA-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.90
Rot. Bonds3

About 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid

3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid (PubChem CID 122033555) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
PubChem CID122033555
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC23CCC3)c1
InChIInChI=1S/C15H19NO2/c17-14(18)13-5-1-4-12(10-13)11-16-9-3-8-15(16)6-2-7-15/h1,4-5,10H,2-3,6-9,11H2,(H,17,18)
InChIKeyBKMVJVHEKSAKAA-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63219968
3-(pyrrolidin-1-ylmethyl)benzoic acid
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3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033557
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
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3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
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3-[[(2R)-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzamide
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3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852981

Frequently Asked Questions

What is the IUPAC name of 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid?
The IUPAC name of 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid (CID 122033555) is 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid?
The canonical SMILES for 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid is O=C(O)c1cccc(CN2CCCC23CCC3)c1.
What is the InChIKey of 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid?
The InChIKey is BKMVJVHEKSAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c17-14(18)13-5-1-4-12(10-13)11-16-9-3-8-15(16)6-2-7-15/h1,4-5,10H,2-3,6-9,11H2,(H,17,18).
What are the key properties of 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid?
3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid is sourced from PubChem (CID 122033555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).