4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid

C18H23NO3 — CID 122034574

IUPAC4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC3(CCC3)C2C2CCCO2)cc1
InChIInChI=1S/C18H23NO3/c20-17(21)14-6-4-13(5-7-14)11-19-12-18(8-2-9-18)16(19)15-3-1-10-22-15/h4-7,15-16H,1-3,8-12H2,(H,20,21)
InChIKeyYALWVZIKRYTDBS-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.92
Rot. Bonds4

About 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid

4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid (PubChem CID 122034574) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid
PubChem CID122034574
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC3(CCC3)C2C2CCCO2)cc1
InChIInChI=1S/C18H23NO3/c20-17(21)14-6-4-13(5-7-14)11-19-12-18(8-2-9-18)16(19)15-3-1-10-22-15/h4-7,15-16H,1-3,8-12H2,(H,20,21)
InChIKeyYALWVZIKRYTDBS-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CID 122141749
(3S)-3-[(2S)-oxolan-2-yl]-N-(2-pyridin-4-ylethyl)-2-azaspiro[3.3]heptane-2-carboxamide
CID 125143346
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
4-[[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]benzoic acid
CID 110159544
4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine
CID 90236000
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid (CID 122034574) is 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC3(CCC3)C2C2CCCO2)cc1.
What is the InChIKey of 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid?
The InChIKey is YALWVZIKRYTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(21)14-6-4-13(5-7-14)11-19-12-18(8-2-9-18)16(19)15-3-1-10-22-15/h4-7,15-16H,1-3,8-12H2,(H,20,21).
What are the key properties of 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid?
4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 122034574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).