4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid

C14H15NO3 — CID 119186646

IUPAC4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC23CCC3)cc1
InChIInChI=1S/C14H15NO3/c16-12(15-9-8-14(15)6-1-7-14)10-2-4-11(5-3-10)13(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyHYNZMLKJTDUVRY-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds2

About 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid

4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid (PubChem CID 119186646) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid
PubChem CID119186646
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC23CCC3)cc1
InChIInChI=1S/C14H15NO3/c16-12(15-9-8-14(15)6-1-7-14)10-2-4-11(5-3-10)13(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyHYNZMLKJTDUVRY-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-azaspiro[3.3]heptane-1-carbonyl)pyridine-2-carboxylic acid
CID 119186637
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(9-methyl-1,9-diazaspiro[4.6]undecan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 131679227
1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
terephthalic acid
CID 160582437
1,7-diazaspiro[4.4]nonan-1-yl-(4-methylphenyl)methanone
CID 121451704
1-azaspiro[4.5]decan-1-yl-[4-(oxan-3-yl)phenyl]methanone
CID 138038642
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
[4-(aminomethyl)phenyl]-(4-methyl-1,4-diazaspiro[5.5]undecan-1-yl)methanone
CID 119899839
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 154779637

Frequently Asked Questions

What is the IUPAC name of 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid?
The IUPAC name of 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid (CID 119186646) is 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCC23CCC3)cc1.
What is the InChIKey of 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid?
The InChIKey is HYNZMLKJTDUVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-12(15-9-8-14(15)6-1-7-14)10-2-4-11(5-3-10)13(17)18/h2-5H,1,6-9H2,(H,17,18).
What are the key properties of 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid?
4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid is sourced from PubChem (CID 119186646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).